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ID: ALA476083
Max Phase: Preclinical
Molecular Formula: C23H38O2
Molecular Weight: 346.56
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5-[10'(Z)-Heptadecenyljresorcinol
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(O)c1
Standard InChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h7-8,18-20,24-25H,2-6,9-17H2,1H3/b8-7-
Standard InChI Key: VBBLHZOJAWSCSP-FPLPWBNLSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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HCT-15 51914 Activities
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SK-OV-3 52876 Activities
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HT1197 222 Activities
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Associated Targets(non-human)
1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-1 24 Activities
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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
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Properties
| Molecular Weight: 346.56 | Molecular Weight (Monoisotopic): 346.2872 | AlogP: 7.29 | #Rotatable Bonds: 15 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.36 | CX Basic pKa: | CX LogP: 8.63 | CX LogD: 8.63 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: 0.94 |
References
| 1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS.. (1998) Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba., 61 (7): [PMID:9677265] [10.1021/np970367q] |
Source
Source(1):