ID: ALA90140
Chembl Id: CHEMBL90140
PubChem CID: 44325122
Max Phase: Preclinical
Molecular Formula: C15H16O3S
Molecular Weight: 276.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(SCCCCO)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C15H16O3S/c1-10-13(17)11-6-2-3-7-12(11)14(18)15(10)19-9-5-4-8-16/h2-3,6-7,16H,4-5,8-9H2,1H3
Standard InChI Key: MMKGTFTWQFLGDR-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 276.36 | Molecular Weight (Monoisotopic): 276.0820 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.23 |
| 1. Chen C, Liu YZ, Shia KS, Tseng HY.. (2002) Synthesis and anticancer evaluation of vitamin K(3) analogues., 12 (19): [PMID:12217364] [10.1016/s0960-894x(02)00532-2] |
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