ID: ALA3889609
PubChem CID: 67226189
Max Phase: Preclinical
Molecular Formula: C43H44ClF3N6O7S
Molecular Weight: 881.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCOC(F)(F)F)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C43H44ClF3N6O7S/c1-42(2)15-13-30(36(26-42)28-3-5-31(44)6-4-28)27-51-18-20-52(21-19-51)32-7-10-35(40(24-32)60-33-8-11-37-29(23-33)14-16-48-37)41(54)50-61(57,58)34-9-12-38(39(25-34)53(55)56)49-17-22-59-43(45,46)47/h3-12,14,16,23-25,48-49H,13,15,17-22,26-27H2,1-2H3,(H,50,54)
Standard InChI Key: JQPVIAGZLNAOLF-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M CHG 2 47 1 49 -1
M END| 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: 881.37 | Molecular Weight (Monoisotopic): 880.2633 | AlogP: 9.37 | #Rotatable Bonds: 14 |
| Polar Surface Area: 159.14 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 7.96 | CX LogP: 8.73 | CX LogD: 8.85 |
| Aromatic Rings: 5 | Heavy Atoms: 61 | QED Weighted: 0.06 | Np Likeness Score: -1.07 |
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source(1):