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ID: ALA4763181
Max Phase: Preclinical
Molecular Formula: C37H46O4
Molecular Weight: 554.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4C)CC[C@]3(C)CC[C@]12C
Standard InChI: InChI=1S/C37H46O4/c1-23-10-8-9-11-25(23)22-41-32(40)34(4)15-14-33(3)16-18-36(6)29-13-12-26-24(2)31(39)28(38)20-27(26)35(29,5)17-19-37(36,7)30(33)21-34/h8-13,20,30,39H,14-19,21-22H2,1-7H3/t30-,33-,34-,35+,36-,37+/m1/s1
Standard InChI Key: QLWZDYWPUMSMAC-SUNMMQDUSA-N
Associated Targets(Human)
HSP90AB1 Tchem Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (85 Activities)
A549 (127892 Activities)
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MDA-MB-231 (73002 Activities)
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KB (17409 Activities)
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MCF7 (126967 Activities)
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Mesenchymal stem cells (332 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 554.77 | Molecular Weight (Monoisotopic): 554.3396 | AlogP: 8.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 7.71 | CX LogD: 7.71 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: 2.41 |
References
| 1. He QW,Feng JH,Hu XL,Long H,Huang XF,Jiang ZZ,Zhang XQ,Ye WC,Wang H. (2020) Synthesis and Biological Evaluation of Celastrol Derivatives as Potential Immunosuppressive Agents., 83 (9.0): [PMID:32822186] [10.1021/acs.jnatprod.0c00067] |
| 2. 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):