ID: ALA1566010
Chembl Id: CHEMBL1566010
Cas Number: 332050-49-4
PubChem CID: 783279
Max Phase: Preclinical
Molecular Formula: C15H14N2OS
Molecular Weight: 270.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1
Standard InChI: InChI=1S/C15H14N2OS/c1-9-6-7-13(18-9)14-10-4-2-3-5-12(10)17-15(19)11(14)8-16/h6-7H,2-5H2,1H3,(H,17,19)
Standard InChI Key: FQUJEOMGLGTDIW-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: 270.36 | Molecular Weight (Monoisotopic): 270.0827 | AlogP: 3.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.44 | CX Basic pKa: 0.24 | CX LogP: 3.53 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.40 |
| 1. PubChem BioAssay data set, |
Source(1):
