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ID: ALA3334827
Max Phase: Preclinical
Molecular Formula: C21H23BrO3
Molecular Weight: 403.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)/C(=C/c3ccccc3Br)[C@@H]2CC1
Standard InChI: InChI=1S/C21H23BrO3/c1-13-6-5-11-21(2)19(25-21)18-15(10-9-13)16(20(23)24-18)12-14-7-3-4-8-17(14)22/h3-4,6-8,12,15,18-19H,5,9-11H2,1-2H3/b13-6+,16-12+/t15-,18-,19+,21+/m0/s1
Standard InChI Key: KGKOCLWTNMKZIA-RSPRIGIOSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Oocyte 84 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: 403.32 | Molecular Weight (Monoisotopic): 402.0831 | AlogP: 5.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: 2.06 |
References
| 1. Penthala NR, Bommagani S, Janganati V, MacNicol KB, Cragle CE, Madadi NR, Hardy LL, MacNicol AM, Crooks PA.. (2014) Heck products of parthenolide and melampomagnolide-B as anticancer modulators that modify cell cycle progression., 85 [PMID:25117652] [10.1016/j.ejmech.2014.08.022] |
Source
Source(1):