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ID: ALA2376196
Max Phase: Preclinical
Molecular Formula: C37H60BNO5
Molecular Weight: 609.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1/C(=N\O)C[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/C37H60BNO5/c1-30(2)17-19-37(29(40)42-12)20-18-36(11)28(23(37)22-30)24(39-41)21-26-34(9)15-14-27(38-43-32(5,6)33(7,8)44-38)31(3,4)25(34)13-16-35(26,36)10/h14,23,25-26,28,41H,13,15-22H2,1-12H3/b39-24-/t23-,25-,26+,28-,34-,35+,36+,37-/m0/s1
Standard InChI Key: HOXXTNNDRGVTBL-IYEXNMPBSA-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: 609.70 | Molecular Weight (Monoisotopic): 609.4565 | 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):