ID: ALA1431996
Chembl Id: CHEMBL1431996
PubChem CID: 2064238
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3
Standard InChI: InChI=1S/C17H15N3O3S/c18-14-11-7-10-12(4-1-5-13(10)21)20-17(11)24-15(14)16(22)19-8-9-3-2-6-23-9/h2-3,6-7H,1,4-5,8,18H2,(H,19,22)
Standard InChI Key: IRDVCTIKJACDIY-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: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.88 |
| 1. PubChem BioAssay data set, |
| 2. Arabshahi HJ, Leung E, Barker D, Reynisson J. (2014) The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods, 5 (2): [10.1039/C3MD00320E] |
Source(2):
