ID: ALA1530553
Chembl Id: CHEMBL1530553
PubChem CID: 1773030
Max Phase: Preclinical
Molecular Formula: C17H15N5OS4
Molecular Weight: 433.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCSc1nnc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)s1
Standard InChI: InChI=1S/C17H15N5OS4/c1-2-7-25-17-22-21-16(27-17)20-14(23)13-12(18)9-5-6-10(19-15(9)26-13)11-4-3-8-24-11/h3-6,8H,2,7,18H2,1H3,(H,20,21,23)
Standard InChI Key: GMTLIJKJKRSHIP-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: 433.61 | Molecular Weight (Monoisotopic): 433.0159 | AlogP: 5.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.79 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.23 | CX Basic pKa: ┄ | CX LogP: 5.40 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -2.95 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
