ID: ALA1457723
Chembl Id: CHEMBL1457723
PubChem CID: 1781841
Max Phase: Preclinical
Molecular Formula: C13H14N2O2S
Molecular Weight: 262.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\N=C(SC)N(C)C2=O)cc1
Standard InChI: InChI=1S/C13H14N2O2S/c1-15-12(16)11(14-13(15)18-3)8-9-4-6-10(17-2)7-5-9/h4-8H,1-3H3/b11-8-
Standard InChI Key: CMNJPCSSBYHLND-FLIBITNWSA-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: 262.33 | Molecular Weight (Monoisotopic): 262.0776 | AlogP: 2.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.88 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
