| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3962385
Max Phase: Preclinical
Molecular Formula: C46H50ClF2N7O6S
Molecular Weight: 902.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(F)(F)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C46H50ClF2N7O6S/c1-45(2)17-16-32(37(26-45)31-6-8-33(47)9-7-31)28-54-20-22-55(23-21-54)34-10-12-36(42(24-34)62-41-5-3-4-39-43(41)52-29-51-39)44(57)53-63(60,61)35-11-13-38(40(25-35)56(58)59)50-27-30-14-18-46(48,49)19-15-30/h3-13,24-25,29-30,50H,14-23,26-28H2,1-2H3,(H,51,52)(H,53,57)
Standard InChI Key: QUXVRLXQBAEVJI-UHFFFAOYSA-N
Associated Targets(non-human)
Apoptosis regulator Bcl-2 542 Activities
Bcl-2-like protein 1 598 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 902.47 | Molecular Weight (Monoisotopic): 901.3200 | AlogP: 10.06 | #Rotatable Bonds: 13 |
| Polar Surface Area: 162.80 | 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: 7.95 | CX LogP: 7.95 | CX LogD: 8.10 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: -0.96 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):