ID: ALA1587299
Chembl Id: CHEMBL1587299
Cas Number: 774562-93-5
PubChem CID: 1850707
Max Phase: Preclinical
Molecular Formula: C19H17N5O2
Molecular Weight: 347.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
Standard InChI: InChI=1S/C19H17N5O2/c1-11-14-8-3-4-9-15(14)26-16(11)17-22-18(20)24-19(23-17)21-12-6-5-7-13(10-12)25-2/h3-10H,1-2H3,(H3,20,21,22,23,24)
Standard InChI Key: OQQYZZLECDKEQZ-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: 347.38 | Molecular Weight (Monoisotopic): 347.1382 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.24 | CX Basic pKa: 3.63 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.95 |
| 1. PubChem BioAssay data set, |
Source(1):
