ID: ALA1478587
Chembl Id: CHEMBL1478587
PubChem CID: 2027019
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S3
Molecular Weight: 439.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nc(SCC(=O)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
Standard InChI: InChI=1S/C21H17N3O2S3/c1-27-21-23-17-15-12-8-5-9-13(12)16(11-6-3-2-4-7-11)22-19(15)29-18(17)20(24-21)28-10-14(25)26/h2-4,6-7H,5,8-10H2,1H3,(H,25,26)
Standard InChI Key: RYIBMIRKLHXWMK-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: 439.59 | Molecular Weight (Monoisotopic): 439.0483 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.97 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 1.18 | CX LogP: 6.29 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -1.55 |
| 1. PubChem BioAssay data set, |
Source(1):
