ID: ALA1422097
Chembl Id: CHEMBL1422097
PubChem CID: 774879
Max Phase: Preclinical
Molecular Formula: C13H11ClN4
Molecular Weight: 258.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1
Standard InChI: InChI=1S/C13H11ClN4/c14-9-5-7(1-3-10(9)16)13-17-11-4-2-8(15)6-12(11)18-13/h1-6H,15-16H2,(H,17,18)
Standard InChI Key: OVFFDASNESPTJA-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: 258.71 | Molecular Weight (Monoisotopic): 258.0672 | AlogP: 3.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.55 | CX Basic pKa: 6.75 | CX LogP: 2.23 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -1.20 |
| 1. PubChem BioAssay data set, |
Source(1):
