ID: ALA3183979
Chembl Id: CHEMBL3183979
PubChem CID: 135786406
Max Phase: Preclinical
Molecular Formula: C16H14N4O
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C16H14N4O/c17-13-7-5-11(6-8-13)16(21)20-19-10-12-9-18-15-4-2-1-3-14(12)15/h1-10,18H,17H2,(H,20,21)/b19-10+
Standard InChI Key: DNOUEHZWQLCZLP-VXLYETTFSA-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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| Molecular Weight: 278.31 | Molecular Weight (Monoisotopic): 278.1168 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.81 | CX Basic pKa: 3.11 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: -1.22 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
