| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA321328
Max Phase: Preclinical
Molecular Formula: C25H36O4
Molecular Weight: 400.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Standard InChI: InChI=1S/C25H36O4/c1-7-10-23(26)28-18-29-24(27)17-20(3)12-8-11-19(2)14-15-22-21(4)13-9-16-25(22,5)6/h8,11-12,14-15,17H,7,9-10,13,16,18H2,1-6H3/b12-8+,15-14+,19-11+,20-17+
Standard InChI Key: CVKNZADKHLEGHJ-GHSBTYJGSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
MIA PaCa-2 (5949 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
3LLD122 (4 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Properties
| Molecular Weight: 400.56 | Molecular Weight (Monoisotopic): 400.2614 | AlogP: 6.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: 1.83 |
References
| 1. Nudelman A, Rephaeli A.. (2000) Novel mutual prodrug of retinoic and butyric acids with enhanced anticancer activity., 43 (15): [PMID:10956204] [10.1021/jm990540a] |
Source
Source(1):