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ID: ALA3794405
Max Phase: Preclinical
Molecular Formula: C39H33BrN2O6
Molecular Weight: 705.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)c2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2C)cc1C
Standard InChI: InChI=1S/C39H33BrN2O6/c1-24-8-4-5-9-31(24)39(46)29-15-19-35(26(3)21-29)48-23-37(44)42-33-11-7-6-10-32(33)41-36(43)22-47-34-18-14-28(20-25(34)2)38(45)27-12-16-30(40)17-13-27/h4-21H,22-23H2,1-3H3,(H,41,43)(H,42,44)
Standard InChI Key: BZPIOZCQYILNHG-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
A549 127892 Activities
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Associated Targets(non-human)
Chorioallantoic membrane 375 Activities
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Mus musculus 284745 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: 705.61 | Molecular Weight (Monoisotopic): 704.1522 | AlogP: 7.87 | #Rotatable Bonds: 12 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.63 | CX Basic pKa: | CX LogP: 8.71 | CX LogD: 8.71 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.13 | Np Likeness Score: -0.86 |
References
| 1. Zabiulla, Shamanth Neralagundi HG, Bushra Begum A, Prabhakar BT, Khanum SA.. (2016) Design and synthesis of diamide-coupled benzophenones as potential anticancer agents., 115 [PMID:27027818] [10.1016/j.ejmech.2016.03.040] |
Source
Source(1):