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ID: ALA2391694
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(CC[C@@H](C)C(=O)CCC2=CC(=O)OC2)C(C)(C)CCC1
Standard InChI: InChI=1S/C20H30O3/c1-14-6-5-11-20(3,4)17(14)9-7-15(2)18(21)10-8-16-12-19(22)23-13-16/h12,15H,5-11,13H2,1-4H3/t15-/m1/s1
Standard InChI Key: MOMVFJPOZHREBZ-OAHLLOKOSA-N
Associated Targets(Human)
ZR-75-30 202 Activities
HL-60 67320 Activities
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HCT-116 91556 Activities
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A549 127892 Activities
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Molecule Features
| Natural Product: Yes | 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: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.39 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.53 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: 2.37 |
References
| 1. Zheng CJ, Zhu JY, Yu W, Ma XQ, Rahman K, Qin LP.. (2013) Labdane-type diterpenoids from the fruits of Vitex trifolia., 76 (2): [PMID:23327905] [10.1021/np300679x] |
Source
Source(1):