ID: ALA1500251
Chembl Id: CHEMBL1500251
PubChem CID: 832817
Max Phase: Preclinical
Molecular Formula: C18H13N3O2
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1
Standard InChI: InChI=1S/C18H13N3O2/c19-10-3-1-4-11(9-10)21-17(22)13-6-2-5-12-15(20)8-7-14(16(12)13)18(21)23/h1-9H,19-20H2
Standard InChI Key: BQCZGIQILFZTOZ-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 |
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| Molecular Weight: 303.32 | Molecular Weight (Monoisotopic): 303.1008 | AlogP: 2.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.53 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.80 |
| 1. PubChem BioAssay data set, |
Source(1):
