ID: ALA91008
Chembl Id: CHEMBL91008
PubChem CID: 11779816
Max Phase: Preclinical
Molecular Formula: C17H20O3S
Molecular Weight: 304.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(SCCCCCCO)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C17H20O3S/c1-12-15(19)13-8-4-5-9-14(13)16(20)17(12)21-11-7-3-2-6-10-18/h4-5,8-9,18H,2-3,6-7,10-11H2,1H3
Standard InChI Key: UNGWZLRNJXMMNK-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: 304.41 | Molecular Weight (Monoisotopic): 304.1133 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| 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: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.26 |
| 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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