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ID: ALA3612405
Max Phase: Preclinical
Molecular Formula: C31H46O4
Molecular Weight: 482.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C31H46O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)18-26)17-21(32)24-28(5)11-10-23(33)27(3,4)22(28)9-12-30(24,29)7/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22-,24+,28-,29+,30+,31-/m0/s1
Standard InChI Key: WXHCCAKBRSQQBC-SLAWVEOGSA-N
Associated Targets(Human)
8505C (583 Activities)
A549 (127892 Activities)
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HT-29 (80576 Activities)
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MCF7 (126967 Activities)
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HL60/ADR (13 Activities)
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HL-60 (67320 Activities)
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MCF-12A (112 Activities)
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T47D (39041 Activities)
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MDA-MB-468 (9477 Activities)
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MDA-MB-231 (73002 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: 482.71 | Molecular Weight (Monoisotopic): 482.3396 | AlogP: 6.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 3.13 |
References
| 1. Heller L, Schwarz S, Perl V, Köwitsch A, Siewert B, Csuk R.. (2015) Incorporation of a Michael acceptor enhances the antitumor activity of triterpenoic acids., 101 [PMID:26177446] [10.1016/j.ejmech.2015.07.004] |
| 2. Salvador JAR, Leal AS, Valdeira AS, Gonçalves BMF, Alho DPS, Figueiredo SAC, Silvestre SM, Mendes VIS.. (2017) Oleanane-, ursane-, and quinone methide friedelane-type triterpenoid derivatives: Recent advances in cancer treatment., 142 [PMID:28754470] [10.1016/j.ejmech.2017.07.013] |
Source
Source(1):