ID: ALA1352555
Chembl Id: CHEMBL1352555
PubChem CID: 870755
Max Phase: Preclinical
Molecular Formula: C15H12OS
Molecular Weight: 240.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/Sc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C15H12OS/c16-15(13-7-3-1-4-8-13)11-12-17-14-9-5-2-6-10-14/h1-12H/b12-11+
Standard InChI Key: YHNYIPDEVMPDFI-VAWYXSNFSA-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: 240.33 | Molecular Weight (Monoisotopic): 240.0609 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.45 | Np Likeness Score: -0.41 |
| 1. PubChem BioAssay data set, |
Source(1):
