ID: ALA1414009
Chembl Id: CHEMBL1414009
Cas Number: 5571-31-3
PubChem CID: 1246365
Max Phase: Preclinical
Molecular Formula: C13H13Br2NO2S2
Molecular Weight: 439.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O
Standard InChI: InChI=1S/C13H13Br2NO2S2/c14-8-5-9(12(18)10(15)6-8)11(17)7-20-13(19)16-3-1-2-4-16/h5-6,18H,1-4,7H2
Standard InChI Key: YHASDVHEIVBFTJ-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: 439.19 | Molecular Weight (Monoisotopic): 436.8754 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.32 | CX Basic pKa: ┄ | CX LogP: 4.89 | CX LogD: 4.55 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -1.07 |
| 1. PubChem BioAssay data set, |
Source(1):
