ID: ALA1335321
Chembl Id: CHEMBL1335321
PubChem CID: 1072898
Max Phase: Preclinical
Molecular Formula: C20H16N4O3
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CC1
Standard InChI: InChI=1S/C20H16N4O3/c25-20(21-12-5-6-12)22-13-7-8-14-15(11-13)24-19(17-4-2-10-27-17)18(23-14)16-3-1-9-26-16/h1-4,7-12H,5-6H2,(H2,21,22,25)
Standard InChI Key: AQIKOKBNQYFVEG-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: 360.37 | Molecular Weight (Monoisotopic): 360.1222 | AlogP: 4.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.22 | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.52 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
