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ID: ALA560225
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1
Standard InChI: InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12-/t18-,19+,20+/m1/s1
Standard InChI Key: OQGXDKRHMBRZCS-CAPKMUHJSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
Bile acid receptor FXR 6228 Activities
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MDA-MB-231 73002 Activities
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PC-3 62116 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.11 | #Rotatable Bonds: 0 |
| Polar Surface Area: 21.76 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 3.33 |
References
| 1. Yu BZ, Kaimal R, Bai S, El Sayed KA, Tatulian SA, Apitz RJ, Jain MK, Deng R, Berg OG.. (2009) Effect of guggulsterone and cembranoids of Commiphora mukul on pancreatic phospholipase A(2): role in hypocholesterolemia., 72 (1): [PMID:19102680] [10.1021/np8004453] |
| 2. Hassan HM, Sallam AA, Mohammed R, Hifnawy MS, Youssef DT, El Sayed KA.. (2011) Semisynthetic analogues of the marine cembranoid sarcophine as prostate and breast cancer migration inhibitors., 19 (16): [PMID:21775154] [10.1016/j.bmc.2011.06.060] |
Source
Source(1):