ID: ALA3196451
Chembl Id: CHEMBL3196451
PubChem CID: 6032979
Max Phase: Preclinical
Molecular Formula: C21H16N2O3S2
Molecular Weight: 408.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C21H16N2O3S2/c1-14-8-10-15(11-9-14)22-19-13-18(16-5-2-3-6-17(16)21(19)24)23-28(25,26)20-7-4-12-27-20/h2-13,22H,1H3/b23-18-
Standard InChI Key: XYTTUUGZACDZAR-NKFKGCMQSA-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: 408.50 | Molecular Weight (Monoisotopic): 408.0602 | AlogP: 4.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
Source(1):
