ID: ALA1877372
Chembl Id: CHEMBL1877372
PubChem CID: 49786744
Max Phase: Preclinical
Molecular Formula: C19H17N3O5S
Molecular Weight: 399.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1cccc(NC(=O)C2Cc3c(-c4ccco4)ccnc3O2)c1
Standard InChI: InChI=1S/C19H17N3O5S/c1-28(24,25)22-13-5-2-4-12(10-13)21-18(23)17-11-15-14(16-6-3-9-26-16)7-8-20-19(15)27-17/h2-10,17,22H,11H2,1H3,(H,21,23)
Standard InChI Key: NHQZXSUHDJQGKD-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 399.43 | Molecular Weight (Monoisotopic): 399.0889 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: 1.49 | CX LogP: 1.44 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.32 |
| 1. PubChem BioAssay data set, |
Source(1):
