ID: ALA1550381
Chembl Id: CHEMBL1550381
PubChem CID: 1437874
Max Phase: Preclinical
Molecular Formula: C23H22N4O
Molecular Weight: 370.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1
Standard InChI: InChI=1S/C23H22N4O/c1-14-21(24)12-22-23(25-14)27(16(3)26-22)13-17-4-6-19(7-5-17)20-10-8-18(9-11-20)15(2)28/h4-12H,13,24H2,1-3H3
Standard InChI Key: OCEBEYZKSLTKGZ-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: 370.46 | Molecular Weight (Monoisotopic): 370.1794 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.10 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.03 |
| 1. PubChem BioAssay data set, |
Source(1):
