ID: ALA2203813
Max Phase: Preclinical
Molecular Formula: C39H38Cl4N4O4
Molecular Weight: 768.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C39H38Cl4N4O4/c40-30-13-11-28(33(42)21-30)15-18-45(24-36(44)48)37(49)23-35-39(51)46(19-16-29-12-14-31(41)22-34(29)43)25-38(50)47(35)20-17-32(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,21-22,32,35H,15-20,23-25H2,(H2,44,48)/t35-/m1/s1
Standard InChI Key: SMGIHWYGEYMISR-PGUFJCEWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 768.57 | Molecular Weight (Monoisotopic): 766.1647 | AlogP: 7.05 | #Rotatable Bonds: 15 |
| Polar Surface Area: 104.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.80 | CX LogD: 6.80 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.14 | Np Likeness Score: -0.86 |
| 1. Moure A, Orzáez M, Sancho M, Messeguer A.. (2012) Synthesis of enantiomerically pure perhydro-1,4-diazepine-2,5-dione and 1,4-piperazine-2,5-dione derivatives exhibiting potent activity as apoptosis inhibitors., 22 (23): [PMID:23079529] [10.1016/j.bmcl.2012.09.078] |
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