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ID: ALA2376192
Max Phase: Preclinical
Molecular Formula: C40H64BNO5
Molecular Weight: 649.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](C)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C40H64BNO5/c1-25(31(43)45-13)42-32(44)40-22-20-33(2,3)24-27(40)26-14-15-29-37(10)18-17-30(41-46-35(6,7)36(8,9)47-41)34(4,5)28(37)16-19-39(29,12)38(26,11)21-23-40/h14,17,25,27-29H,15-16,18-24H2,1-13H3,(H,42,44)/t25-,27-,28-,29+,37-,38+,39+,40-/m0/s1
Standard InChI Key: POEASYNZAQKRPR-XPCSEUKOSA-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: 649.77 | Molecular Weight (Monoisotopic): 649.4878 | 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):