| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3937253
Max Phase: Preclinical
Molecular Formula: C46H52Cl2N8O4S
Molecular Weight: 883.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NC5CCN(C6CC6)CC5)c(Cl)c4)c(Oc4cccc5[nH]cnc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C46H52Cl2N8O4S/c1-46(2)17-14-31(38(26-46)30-6-8-32(47)9-7-30)28-54-20-22-56(23-21-54)35-12-13-37(42(24-35)60-41-5-3-4-40-43(41)51-29-50-40)45(57)53-61(58,59)36-25-39(48)44(49-27-36)52-33-15-18-55(19-16-33)34-10-11-34/h3-9,12-13,24-25,27,29,33-34H,10-11,14-23,26,28H2,1-2H3,(H,49,52)(H,50,51)(H,53,57)
Standard InChI Key: PKTLXXYJDAPWSV-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: 883.95 | Molecular Weight (Monoisotopic): 882.3209 | AlogP: 9.00 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.79 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 8.56 | CX LogP: 6.16 | CX LogD: 5.72 |
| Aromatic Rings: 5 | Heavy Atoms: 61 | QED Weighted: 0.11 | Np Likeness Score: -0.98 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):