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ID: ALA5267076
Max Phase: Preclinical
Molecular Formula: C37H49F3O2
Molecular Weight: 582.79
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(C(F)(F)F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C37H49F3O2/c1-22(2)25-13-18-36(31(41)42)20-19-34(6)27(30(25)36)11-12-29-33(5)16-14-26(23-9-8-10-24(21-23)37(38,39)40)32(3,4)28(33)15-17-35(29,34)7/h8-10,14,21,25,27-30H,1,11-13,15-20H2,2-7H3,(H,41,42)/t25-,27+,28-,29+,30+,33-,34+,35+,36-/m0/s1
Standard InChI Key: RWJLRCZHKORSAI-PDVPNEPJSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
CEM-DNR (114 Activities)
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K562 (73714 Activities)
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A549 (127892 Activities)
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HCT-116 (91556 Activities)
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U2OS (164939 Activities)
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BJ (6930 Activities)
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MRC5 (9203 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 582.79 | Molecular Weight (Monoisotopic): 582.3685 | AlogP: 10.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 9.90 | CX LogD: 7.33 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: 1.96 |
References
| 1. Borková L, Frydrych I, Vránová B, Jakubcová N, Lišková B, Gurská S, Džubák P, Pavliš P, Hajdúch M, Urban M.. (2022) Lupane derivatives containing various aryl substituents in the position 3 have selective cytostatic effect in leukemic cancer cells including resistant phenotypes., 244 [PMID:36283179] [10.1016/j.ejmech.2022.114850] |
Source
Source(1):