ID: ALA1588650
Chembl Id: CHEMBL1588650
PubChem CID: 6490171
Max Phase: Preclinical
Molecular Formula: C16H13N3O
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1
Standard InChI: InChI=1S/C16H13N3O/c17-12-8-6-11(7-9-12)16(20)19-15-5-1-4-14-13(15)3-2-10-18-14/h1-10H,17H2,(H,19,20)
Standard InChI Key: PPUHHAUWKRGWDU-UHFFFAOYSA-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: 263.30 | Molecular Weight (Monoisotopic): 263.1059 | AlogP: 3.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.27 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -1.38 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
