ID: ALA1338466
Chembl Id: CHEMBL1338466
Cas Number: 138352-04-2
PubChem CID: 7172585
Max Phase: Preclinical
Molecular Formula: C17H15ClN8
Molecular Weight: 366.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-n2nnnc2C(Cl)c2nnnn2-c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C17H15ClN8/c1-11-3-7-13(8-4-11)25-16(19-21-23-25)15(18)17-20-22-24-26(17)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
Standard InChI Key: GXXXXLWZIMUACS-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: 366.82 | Molecular Weight (Monoisotopic): 366.1108 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.26 |
| 1. PubChem BioAssay data set, |
Source(1):
