ID: ALA1316631
Chembl Id: CHEMBL1316631
PubChem CID: 2464907
Max Phase: Preclinical
Molecular Formula: C14H9Cl2N3O4S
Molecular Weight: 386.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncc(Cl)cc1Cl
Standard InChI: InChI=1S/C14H9Cl2N3O4S/c15-8-5-10(16)13(17-6-8)18-12(20)7-19-14(21)9-3-1-2-4-11(9)24(19,22)23/h1-6H,7H2,(H,17,18,20)
Standard InChI Key: FJVDLIIPFDISKT-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: 386.22 | Molecular Weight (Monoisotopic): 384.9691 | AlogP: 2.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -2.25 |
| 1. PubChem BioAssay data set, |
Source(1):
