ID: ALA1408747
Chembl Id: CHEMBL1408747
PubChem CID: 6490291
Max Phase: Preclinical
Molecular Formula: C21H19N3O5S
Molecular Weight: 425.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
Standard InChI: InChI=1S/C21H19N3O5S/c25-18(22-9-1-2-10-22)13-24-19(26)17(30-21(24)29)12-16-4-3-11-23(16)15-7-5-14(6-8-15)20(27)28/h3-8,11-12H,1-2,9-10,13H2,(H,27,28)/b17-12+
Standard InChI Key: ILEBZRJHCWQZIX-SFQUDFHCSA-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: 425.47 | Molecular Weight (Monoisotopic): 425.1045 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.92 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.64 | CX Basic pKa: ┄ | CX LogP: 2.14 | CX LogD: -0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -1.81 |
| 1. PubChem BioAssay data set, |
Source(1):
