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ID: ALA5268260
Max Phase: Preclinical
Molecular Formula: C43H58N2O5
Molecular Weight: 682.95
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCC(N7CCCCC7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Standard InChI: InChI=1S/C43H58N2O5/c1-8-26-49-37(47)40(4)17-16-39(3)18-20-42(6)34-13-12-31-29(2)36(33(46)27-32(31)41(34,5)19-21-43(42,7)35(39)28-40)50-38(48)45-24-14-30(15-25-45)44-22-10-9-11-23-44/h1,12-13,27,30,35H,9-11,14-26,28H2,2-7H3/t35-,39-,40-,41+,42-,43+/m1/s1
Standard InChI Key: CGNBJUFJFIYHSW-VZHCALMGSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
Mesenchymal stem cells (332 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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HSP90AB1 Tchem Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (85 Activities)
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HUVEC (11049 Activities)
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Associated Targets(non-human)
Danio rerio (3092 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 |
|---|
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: 682.95 | Molecular Weight (Monoisotopic): 682.4346 | AlogP: 8.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.15 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 6.61 | CX LogD: 5.22 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.22 | Np Likeness Score: 1.52 |
References
| 1. Hu XL, He QW, Long H, Zhang LX, Wang R, Wang BL, Feng JH, Wang Q, Hou JQ, Zhang XQ, Ye WC, Wang H.. (2021) Synthesis and Biological Evaluation of Celastrol Derivatives with Improved Cytotoxic Selectivity and Antitumor Activities., 84 (7.0): [PMID:34170694] [10.1021/acs.jnatprod.1c00262] |
Source
Source(1):