ID: ALA1441973
Chembl Id: CHEMBL1441973
Cas Number: 488137-20-8
PubChem CID: 1587771
Max Phase: Preclinical
Molecular Formula: C15H10ClN3O
Molecular Weight: 283.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccccn1
Standard InChI: InChI=1S/C15H10ClN3O/c16-13-6-2-1-5-11(13)9-12(10-17)15(20)19-14-7-3-4-8-18-14/h1-9H,(H,18,19,20)/b12-9+
Standard InChI Key: QNXDWKVJTXQCKH-FMIVXFBMSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 283.72 | Molecular Weight (Monoisotopic): 283.0512 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.66 | CX Basic pKa: 3.97 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.90 |
| 1. PubChem BioAssay data set, |
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