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ID: ALA2391692
Max Phase: Preclinical
Molecular Formula: C22H32O4
Molecular Weight: 360.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1CC(C)=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]12
Standard InChI: InChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1
Standard InChI Key: OPWCWNCERZLVTP-KAGYGMCKSA-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: 360.49 | Molecular Weight (Monoisotopic): 360.2301 | AlogP: 4.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 3.84 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 3.14 |
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):