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ID: ALA3774938
Max Phase: Preclinical
Molecular Formula: C36H50O3
Molecular Weight: 530.79
Molecule Type: Small molecule
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(c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C36H50O3/c1-22(2)25-14-19-36(31(38)39)21-20-34(6)27(30(25)36)12-13-29-33(5)17-15-26(23-8-10-24(37)11-9-23)32(3,4)28(33)16-18-35(29,34)7/h8-11,15,25,27-30,37H,1,12-14,16-21H2,2-7H3,(H,38,39)/t25-,27+,28-,29+,30+,33-,34+,35+,36-/m0/s1
Standard InChI Key: ZVGBPYAQHAAOIJ-PDVPNEPJSA-N
Associated Targets(Human)
MT2 (2907 Activities)
CCRF-CEM (65223 Activities)
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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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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 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: 530.79 | Molecular Weight (Monoisotopic): 530.3760 | AlogP: 9.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 8.72 | CX LogD: 6.14 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: 2.60 |
References
| 1. Liu Z, Swidorski JJ, Nowicka-Sans B, Terry B, Protack T, Lin Z, Samanta H, Zhang S, Li Z, Parker DD, Rahematpura S, Jenkins S, Beno BR, Krystal M, Meanwell NA, Dicker IB, Regueiro-Ren A.. (2016) C-3 benzoic acid derivatives of C-3 deoxybetulinic acid and deoxybetulin as HIV-1 maturation inhibitors., 24 (8): [PMID:26968652] [10.1016/j.bmc.2016.03.001] |
| 2. 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):