ID: ALA1464805
Chembl Id: CHEMBL1464805
Cas Number: 891113-86-3
PubChem CID: 7217786
Max Phase: Preclinical
Molecular Formula: C19H14ClN5O2
Molecular Weight: 379.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
Standard InChI: InChI=1S/C19H14ClN5O2/c1-27-17-7-5-13(20)10-15(17)19(26)22-14-4-2-3-12(9-14)16-6-8-18-23-21-11-25(18)24-16/h2-11H,1H3,(H,22,26)
Standard InChI Key: UGICRKWJFNHPOX-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: 379.81 | Molecular Weight (Monoisotopic): 379.0836 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.23 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -2.46 |
| 1. PubChem BioAssay data set, |
Source(1):
