ID: ALA1417176
Chembl Id: CHEMBL1417176
PubChem CID: 4205241
Max Phase: Preclinical
Molecular Formula: C17H17ClN4
Molecular Weight: 312.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
Standard InChI: InChI=1S/C17H17ClN4/c18-13-7-5-12(6-8-13)16-17(20-14-3-1-2-4-14)22-10-9-19-11-15(22)21-16/h5-11,14,20H,1-4H2
Standard InChI Key: PRWYOJRMGLXQPG-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: 312.80 | Molecular Weight (Monoisotopic): 312.1142 | AlogP: 4.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.62 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.76 |
| 1. PubChem BioAssay data set, |
Source(1):
