ID: ALA1342429
Chembl Id: CHEMBL1342429
PubChem CID: 4888547
Max Phase: Preclinical
Molecular Formula: C20H19N3O3S
Molecular Weight: 381.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1
Standard InChI: InChI=1S/C20H19N3O3S/c1-2-25-15-7-5-14(6-8-15)22-12-23-19(24)10-16(18-4-3-9-26-18)17(11-21)20(23)27-13-22/h3-9,16H,2,10,12-13H2,1H3
Standard InChI Key: NPPGCKAKGQTIMX-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: 381.46 | Molecular Weight (Monoisotopic): 381.1147 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.73 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
