ID: ALA1410512
Chembl Id: CHEMBL1410512
Cas Number: 727407-74-1
PubChem CID: 2978829
Max Phase: Preclinical
Molecular Formula: C12H12Cl2N2O2S
Molecular Weight: 319.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CC1SCCNC1=O)Nc1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C12H12Cl2N2O2S/c13-7-3-8(14)5-9(4-7)16-11(17)6-10-12(18)15-1-2-19-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)
Standard InChI Key: STOJKQCUBMGMLA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 319.21 | Molecular Weight (Monoisotopic): 317.9997 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.99 | CX Basic pKa: ┄ | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -1.42 |
| 1. PubChem BioAssay data set, |
Source(1):
