ID: ALA64960
Chembl Id: CHEMBL64960
Cas Number: 25570-16-5
PubChem CID: 14614313
Max Phase: Preclinical
Molecular Formula: C18H34O4
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Synonyms: 3,3,12,12-Tetramethyl-Tetradecanedioic Acid | CHEMBL64960|3,3,12,12-Tetramethyl-tetradecanedioic acid|3,3,12,12-TETRAMETHYLTETRADECANEDIOIC ACID|25570-16-5|SCHEMBL1834211|DTXSID10562189|BDBM50018566
Canonical SMILES: CC(C)(CCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
Standard InChI: InChI=1S/C18H34O4/c1-17(2,13-15(19)20)11-9-7-5-6-8-10-12-18(3,4)14-16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
Standard InChI Key: SRJWQXGYTPCQBI-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: 314.47 | Molecular Weight (Monoisotopic): 314.2457 | AlogP: 5.11 | #Rotatable Bonds: 13 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.74 | CX Basic pKa: ┄ | CX LogP: 5.22 | CX LogD: 0.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 0.39 |
| 1. Bar-Tana J, Ben-Shoshan S, Blum J, Migron Y, Hertz R, Pill J, Rose-Khan G, Witte EC.. (1989) Synthesis and hypolipidemic and antidiabetogenic activities of beta,beta,beta',beta'-tetrasubstituted, long-chain dioic acids., 32 (9): [PMID:2788743] [10.1021/jm00129a010] |
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