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ID: ALA4639761
Max Phase: Preclinical
Molecular Formula: C31H32BBrNO3P
Molecular Weight: 508.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc([P+](CCC(=O)Nc2ccc3c(c2)B(O)OC3)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-]
Standard InChI: InChI=1S/C31H31BNO3P.BrH/c1-22-4-12-27(13-5-22)37(28-14-6-23(2)7-15-28,29-16-8-24(3)9-17-29)19-18-31(34)33-26-11-10-25-21-36-32(35)30(25)20-26;/h4-17,20,35H,18-19,21H2,1-3H3;1H
Standard InChI Key: IFHQDZMSCZLPII-UHFFFAOYSA-N
Associated Targets(Human)
WiDr 1835 Activities
MIA PaCa-2 5949 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
4T1 1737 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 508.39 | Molecular Weight (Monoisotopic): 508.2207 | 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. Jonnalagadda SK, Wielenberg K, Ronayne CT, Jonnalagadda S, Kiprof P, Jonnalagadda SC, Mereddy VR.. (2020) Synthesis and biological evaluation of arylphosphonium-benzoxaborole conjugates as novel anticancer agents., 30 (14): [PMID:32527557] [10.1016/j.bmcl.2020.127259] |
Source
Source(1):