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3-Isopropyl-4-methyl-pentanoic acid 1-hydroxymethyl-2-(3-methyl-but-2-enoyloxy)-ethyl ester
ID: ALA57400
Chembl Id: CHEMBL57400
PubChem CID: 10781576
Max Phase: Preclinical
Molecular Formula: C17H30O5
Molecular Weight: 314.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C
Standard InChI: InChI=1S/C17H30O5/c1-11(2)7-16(19)21-10-14(9-18)22-17(20)8-15(12(3)4)13(5)6/h7,12-15,18H,8-10H2,1-6H3/t14-/m0/s1
Standard InChI Key: NSMIQJLUXOZAMR-AWEZNQCLSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 314.42 | Molecular Weight (Monoisotopic): 314.2093 | AlogP: 2.72 | #Rotatable Bonds: 9 |
Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.56 | CX LogD: 3.56 |
Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 1.65 |
References
1. Nacro K, Sigano DM, Yan S, Nicklaus MC, Pearce LL, Lewin NE, Garfield SH, Blumberg PM, Marquez VE.. (2001) An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P)., 44 (12): [PMID:11384235] [10.1021/jm010052e] |