ID: ALA1426560
Chembl Id: CHEMBL1426560
Cas Number: 872723-62-1
PubChem CID: 7207139
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
Standard InChI: InChI=1S/C18H17N3O4S/c1-23-12-5-7-15(24-2)14(10-12)19-17(22)11-26-18-8-6-13(20-21-18)16-4-3-9-25-16/h3-10H,11H2,1-2H3,(H,19,22)
Standard InChI Key: MSKVALZWSZVWBK-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: 371.42 | Molecular Weight (Monoisotopic): 371.0940 | AlogP: 3.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.91 | CX Basic pKa: 0.40 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -2.04 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
