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ID: ALA2376197
Max Phase: Preclinical
Molecular Formula: C36H56BNO2
Molecular Weight: 545.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@]2(C#N)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C36H56BNO2/c1-29(2)18-20-36(23-38)21-19-34(10)24(25(36)22-29)12-13-27-33(9)16-15-28(37-39-31(5,6)32(7,8)40-37)30(3,4)26(33)14-17-35(27,34)11/h12,15,25-27H,13-14,16-22H2,1-11H3/t25-,26-,27+,33-,34+,35+,36+/m0/s1
Standard InChI Key: RYPKGWRRZPYLNY-DLMKDUMGSA-N
Associated Targets(Human)
SW480 (6023 Activities)
SK-OV-3 (52876 Activities)
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HeLa (62764 Activities)
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JIYOYE (162 Activities)
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K562 (73714 Activities)
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Jurkat (10389 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: 545.66 | Molecular Weight (Monoisotopic): 545.4404 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Moreira VM, Salvador JA, Simões S, Destro F, Gavioli R.. (2013) Novel oleanolic vinyl boronates: synthesis and antitumor activity., 63 [PMID:23455056] [10.1016/j.ejmech.2013.01.040] |
Source
Source(1):