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ID: ALA3314186
Max Phase: Preclinical
Molecular Formula: C34H34Cl2F5N3O3
Molecular Weight: 698.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(NC(=O)[C@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)NC(=O)/C=C/c2c(F)c(F)c(F)c(F)c2F)CC(C)(C)N1
Standard InChI: InChI=1S/C34H34Cl2F5N3O3/c1-33(2)15-19(16-34(3,4)44-33)42-32(46)25(43-26(45)13-12-21-27(37)29(39)31(41)30(40)28(21)38)14-18-8-10-20(11-9-18)47-17-22-23(35)6-5-7-24(22)36/h5-13,19,25,44H,14-17H2,1-4H3,(H,42,46)(H,43,45)/b13-12+/t25-/m0/s1
Standard InChI Key: ZUGQHIACLKVMSX-SDQWYYNMSA-N
Associated Targets(Human)
Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
Serine/threonine-protein kinase AKT 9192 Activities
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HEK293 82097 Activities
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Granta 22 Activities
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Associated Targets(non-human)
C6 2371 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: 698.56 | Molecular Weight (Monoisotopic): 697.1897 | AlogP: 7.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.46 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 10.35 | CX LogP: 7.01 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: -0.77 |
References
| 1. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V.. (2014) Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds., 22 (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046] |
Source
Source(1):