ID: ALA1405834
Chembl Id: CHEMBL1405834
PubChem CID: 12005023
Max Phase: Preclinical
Molecular Formula: C13H9NO3S3
Molecular Weight: 323.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1
Standard InChI: InChI=1S/C13H9NO3S3/c15-12-10(20-13(18)14-12)6-8-3-4-11(17-8)19-7-9-2-1-5-16-9/h1-6H,7H2,(H,14,15,18)/b10-6-
Standard InChI Key: CWSMJZATCCRPAQ-POHAHGRESA-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: 323.42 | Molecular Weight (Monoisotopic): 322.9745 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.38 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.92 | CX Basic pKa: ┄ | CX LogP: 3.04 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -2.10 |
| 1. PubChem BioAssay data set, |
Source(1):
