ID: ALA1347985
Chembl Id: CHEMBL1347985
PubChem CID: 5307404
Max Phase: Preclinical
Molecular Formula: C23H22ClN3O3S
Molecular Weight: 455.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
Standard InChI: InChI=1S/C23H22ClN3O3S/c1-14-4-6-16(9-19(14)24)26-12-27-22(28)10-17(18(11-25)23(27)31-13-26)15-5-7-20(29-2)21(8-15)30-3/h4-9,17H,10,12-13H2,1-3H3
Standard InChI Key: PCNJDSLBOCZXGV-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: 455.97 | Molecular Weight (Monoisotopic): 455.1070 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.47 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
