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ID: ALA2391695
Max Phase: Preclinical
Molecular Formula: C20H32O4
Molecular Weight: 336.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@]1(COC(=O)C1)O2
Standard InChI: InChI=1S/C20H32O4/c1-13-10-14(21)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)11-15(22)23-12-19/h13-14,16,21H,5-12H2,1-4H3/t13-,14-,16+,18+,19+,20-/m1/s1
Standard InChI Key: LANSFGIUBQOYBY-AUDZOWGFSA-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: 336.47 | Molecular Weight (Monoisotopic): 336.2301 | AlogP: 3.45 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 3.40 |
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):