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ID: ALA2032109
Max Phase: Preclinical
Molecular Formula: C44H64O12
Molecular Weight: 784.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C[C@H]2C[C@@H]3O[C@@H](CC(=C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O3)C(C)(C)/C=C/[C@@H](C1)O2
Standard InChI: InChI=1S/C44H64O12/c1-10-11-12-13-14-15-38(47)55-41-30(22-39(48)51-9)21-35-25-36(29(4)45)54-40(49)24-31(46)23-34-20-28(3)43(7,8)37(53-34)26-33-19-27(2)18-32(52-33)16-17-42(5,6)44(41,50)56-35/h12-17,22,29,31-37,41,45-46,50H,2-3,10-11,18-21,23-26H2,1,4-9H3/b13-12+,15-14+,17-16+,30-22+/t29-,31-,32+,33+,34+,35+,36-,37+,41+,44-/m1/s1
Standard InChI Key: WIHWMABYPOKZOV-RLAFMZMVSA-N
Associated Targets(Human)
U-937 7138 Activities
K562 73714 Activities
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MV4-11 7307 Activities
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Protein kinase C epsilon 1520 Activities
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RAS guanyl releasing protein 3 130 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: 784.98 | Molecular Weight (Monoisotopic): 784.4398 | AlogP: 6.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.28 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 0 | Heavy Atoms: 56 | QED Weighted: 0.09 | Np Likeness Score: 2.03 |
References
| 1. Keck GE, Poudel YB, Rudra A, Stephens JC, Kedei N, Lewin NE, Blumberg PM.. (2012) Role of the C8 gem-dimethyl group of bryostatin 1 on its unique pattern of biological activity., 22 (12): [PMID:22579485] [10.1016/j.bmcl.2012.04.073] |
Source
Source(1):