ID: ALA1331149
Chembl Id: CHEMBL1331149
PubChem CID: 3578672
Max Phase: Preclinical
Molecular Formula: C23H30ClN5O4S2
Molecular Weight: 540.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1
Standard InChI: InChI=1S/C23H30ClN5O4S2/c24-18-1-3-19(4-2-18)27-35(30,31)20-5-6-22(29-11-15-33-16-12-29)21(17-20)26-23(34)25-7-8-28-9-13-32-14-10-28/h1-6,17,27H,7-16H2,(H2,25,26,34)
Standard InChI Key: BQPVUNDBXDYENK-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: 540.11 | Molecular Weight (Monoisotopic): 539.1428 | AlogP: 2.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 6.17 | CX LogP: 2.77 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -2.37 |
| 1. PubChem BioAssay data set, |
Source(1):
