ID: ALA2007274
Chembl Id: CHEMBL2007274
PubChem CID: 2139446
Max Phase: Preclinical
Molecular Formula: C17H13N3O3S2
Molecular Weight: 371.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1
Standard InChI: InChI=1S/C17H13N3O3S2/c1-22-11-5-6-12(23-2)10(8-11)9-14-16(21)20-17(25-14)18-15(19-20)13-4-3-7-24-13/h3-9H,1-2H3/b14-9-
Standard InChI Key: LNNTYPLBGWNTSG-ZROIWOOFSA-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: 371.44 | Molecular Weight (Monoisotopic): 371.0398 | AlogP: 2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -2.20 |
| 1. PubChem BioAssay data set, |
Source(1):
