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ID: ALA5202613
Max Phase: Preclinical
Molecular Formula: C45H64N2O5
Molecular Weight: 713.02
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCn3cc(CCN)c4ccccc43)CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@]5(C)[C@@H]4[C@@]3(C)CC[C@H]5C(=C)C)[C@@H]12
Standard InChI: InChI=1S/C45H64N2O5/c1-28(2)31-15-19-45(41(50)51-24-12-8-11-23-47-27-30(17-22-46)32-13-9-10-14-35(32)47)21-20-42(5)34(39(31)45)25-36-40-43(42,6)18-16-33(29(3)4)44(40,7)37(48)26-38(49)52-36/h9-10,13-14,27,31,33-34,36-37,39-40,48H,1,3,8,11-12,15-26,46H2,2,4-7H3/t31-,33-,34+,36+,37+,39+,40-,42+,43+,44+,45-/m0/s1
Standard InChI Key: MOMANWKZQGPHPN-UBHUSUJASA-N
Associated Targets(Human)
HepG2 (196354 Activities)
MCF7 (126967 Activities)
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A549 (127892 Activities)
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PC-3M (435 Activities)
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PANC-1 (6144 Activities)
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CCND1 Tchem G1/S-specific cyclin D1 (19 Activities)
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CHM Tbio Rab proteins geranylgeranyltransferase component A 1 (1 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: 713.02 | Molecular Weight (Monoisotopic): 712.4815 | AlogP: 8.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.78 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.73 | CX LogP: 7.80 | CX LogD: 5.55 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.14 | Np Likeness Score: 1.80 |
References
| 1. Wang H, Wu D, Gao C, Teng H, Zhao Y, He Z, Chen W, Zong Y, Du R.. (2022) Seco-Lupane Triterpene Derivatives Induce Ferroptosis through GPX4/ACSL4 Axis and Target Cyclin D1 to Block the Cell Cycle., 65 (14.0): [PMID:35801495] [10.1021/acs.jmedchem.2c00664] |
Source
Source(1):