Resolved chemical identity

7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one

Deposited research ligand · no curated assay

complete_deposited_InChIKey

0 assay / association records0 preparations1 research-ligand PDB entries

Clinical / development status: Not independently curated. A chemical probe classification does not imply medicinal approval.

Identity is separate from preparation

Chemical identity

Stable identity: INCHIKEY:APUAYMXUHLOPLQ-UHFFFAOYSA-N
Full InChIKey: APUAYMXUHLOPLQ-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1H7X
External identifiers: See deposited identity and source links

Reference formula: C25H23N5O2
Calculated molecular weight: 425.492
Calculated descriptors: cLogP 4.4005 · TPSA 81.07 Å² · HBD 2 · HBA 6RDKit 2025.09.3; calculations for this source identity, not experimental measurements.
Depiction validation: verified smiles full inchikey match

SMILES, InChI & complete identity record

Isomeric SMILES: Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5
InChI: Not curated

{
  "aliases": [
    "7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one"
  ],
  "ccd_ids": [
    "A1H7X"
  ],
  "ccd_names": "[\"7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:APUAYMXUHLOPLQ-UHFFFAOYSA-N",
  "connectivity_block": "APUAYMXUHLOPLQ",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1H7X\": 0}",
  "formulae": "[\"C25 H23 N5 O2\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "APUAYMXUHLOPLQ-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5",
  "primary_name": "7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1H7X\": \"Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5\"}",
  "source_metadata_sha256": "{\"A1H7X\": \"9d0dc0e40a381c2c6d3adeb57237a6ad608710147219d63b6201b17150f83595\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1H7X"
  ]
}

Measured target and original context

Bioactivity & experimental observations

Download assay CSV

Each row is one source-specific observation. Repeated measurements of this compound are not independent compounds. Direct binding, functional displacement and cellular outcomes retain their distinct endpoints.

Preparation	Tested target & construct	Method / endpoint	Original observation	Conditions & uncertainty	Source & verification
No observations match these filters. Missing curation is not evidence of biological inactivity.

Exact deposited instances

Experimental structures

Native-core and broader Pfam proximity are distinguished from contacts elsewhere in a protein. Each action opens the actual deposited ligand instance. Geometric proximity does not supply a measured binding affinity.

Entry / ligand	Native domain & protein chain	Geometric evidence	Minimum distance	Inspect
9EXW · A1H7XPDB:9EXW:LIG:E:A1H7X:403:.	NSD2 PWWP1Protein label chain A · ligand label chain E	native annotation core contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.8133 Å Pfam: 2.8133 Å	View deposited instance
9EXW · A1H7XPDB:9EXW:LIG:E:A1H7X:403:.	NSD2 PWWP1Protein label chain B · ligand label chain E	broader Pfam PWWP contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 6.5222 Å Pfam: 3.3552 Å	View deposited instance
9EXW · A1H7XPDB:9EXW:LIG:F:A1H7X:401:.	NSD2 PWWP1Protein label chain B · ligand label chain F	native annotation core contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.9856 Å Pfam: 2.9856 Å	View deposited instance

Preparations, identities and controls remain separate

Experimental context

No measured preparation is linked to this deposited identity in the curated snapshot.

Provenance and reproducibility

Sources & downloads

https://www.rcsb.org/ligand/A1H7X

Download complete evidence JSON Curation methods & source receipts

Snapshot 2026-10-26 · phase5-1.0.0 · original measurements, operators, constructs and uncertainty are retained in the exports.