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ID: ALA3797513
Max Phase: Preclinical
Molecular Formula: C34H34F6N4O6
Molecular Weight: 708.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1
Standard InChI: InChI=1S/C34H34F6N4O6/c1-2-5-27-32(50-23-10-8-21(9-11-23)33(35,36)37,15-4-17-44(27)29(45)24-20-41-16-12-25(24)34(38,39)40)31(48)43-18-13-22(14-19-43)49-28-7-3-6-26(42-28)30(46)47/h3,6-12,16,20,22,27H,2,4-5,13-15,17-19H2,1H3,(H,46,47)/t27-,32+/m1/s1
Standard InChI Key: XIEKMGSSUSEMGG-ZUKKLESISA-N
Associated Targets(Human)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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SK-UT-1 (149 Activities)
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MDM2 Tchem p53-binding protein Mdm-2 (4545 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: 708.66 | Molecular Weight (Monoisotopic): 708.2383 | AlogP: 6.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.16 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.87 | CX Basic pKa: 5.99 | CX LogP: 3.69 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.25 | Np Likeness Score: -0.62 |
References
| 1. Tian Y, Ma Y, Gibeau CR, Lahue BR, Shipps GW, Strickland C, Bogen SL.. (2016) Structure-activity relationship study of 4-substituted piperidines at Leu26 moiety of novel p53-hDM2 inhibitors., 26 (11): [PMID:27080185] [10.1016/j.bmcl.2016.03.078] |
Source
Source(1):