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ID: ALA4173484
Max Phase: Preclinical
Molecular Formula: C33H44O6
Molecular Weight: 536.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
Standard InChI: InChI=1S/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/t26-,29-,30-,31+,32-,33+/m1/s1
Standard InChI Key: SAOOBRUHTPONGX-CDKFMWKUSA-N
Associated Targets(Human)
A549 (127892 Activities)
MIA PaCa-2 (5949 Activities)
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Associated Targets(non-human)
groL GroEL/GroES (1042 Activities)
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Molecule Features
| Natural Product: Yes | 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: 536.71 | Molecular Weight (Monoisotopic): 536.3138 | AlogP: 7.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.70 | CX Basic pKa: | CX LogP: 6.73 | CX LogD: 4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: 2.40 |
References
| 1. Figueiredo SAC, Salvador JAR, Cortés R, Cascante M.. (2017) Design, synthesis and biological evaluation of novel C-29 carbamate celastrol derivatives as potent and selective cytotoxic compounds., 139 [PMID:28865279] [10.1016/j.ejmech.2017.08.058] |
| 2. Figueiredo SAC, Salvador JAR, Cortés R, Cascante M.. (2017) Novel celastrol derivatives with improved selectivity and enhanced antitumour activity: Design, synthesis and biological evaluation., 138 [PMID:28688281] [10.1016/j.ejmech.2017.06.029] |
| 3. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM.. (2019) HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules., 29 (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028] |
Source
Source(1):