ID: ALA1428507
Chembl Id: CHEMBL1428507
PubChem CID: 16446382
Max Phase: Preclinical
Molecular Formula: C16H14ClN5O3S3
Molecular Weight: 455.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1
Standard InChI: InChI=1S/C16H14ClN5O3S3/c1-9-3-5-10(6-4-9)8-28(24,25)15-18-7-11(17)12(19-15)13(23)20-14-21-22-16(26-2)27-14/h3-7H,8H2,1-2H3,(H,20,21,23)
Standard InChI Key: IPYYSLNVPYJOOO-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: 455.97 | Molecular Weight (Monoisotopic): 454.9947 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.80 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.98 | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -2.67 |
| 1. PubChem BioAssay data set, |
Source(1):
