ID: ALA1431810
Chembl Id: CHEMBL1431810
PubChem CID: 1617287
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S
Molecular Weight: 356.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
Standard InChI: InChI=1S/C18H16N2O4S/c1-18(2)23-12(10-14(24-18)11-6-4-3-5-7-11)8-9-13-15(21)19-17(25)20-16(13)22/h3-10H,1-2H3,(H2,19,20,21,22,25)/b12-8-
Standard InChI Key: KITMJZYLOXZDLS-WQLSENKSSA-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: 356.40 | Molecular Weight (Monoisotopic): 356.0831 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.44 | CX Basic pKa: ┄ | CX LogP: 1.95 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.03 |
| 1. PubChem BioAssay data set, |
Source(1):
