| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985947
Max Phase: Preclinical
Molecular Formula: C49H56ClN7O6S
Molecular Weight: 906.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C49H56ClN7O6S/c1-49(2)19-15-36(43(30-49)34-5-7-37(50)8-6-34)32-55-23-25-56(26-24-55)39-9-12-42(47(28-39)63-40-10-13-44-35(27-40)16-20-51-44)48(58)53-64(61,62)41-11-14-45(46(29-41)57(59)60)52-38-17-21-54(22-18-38)31-33-3-4-33/h5-14,16,20,27-29,33,38,51-52H,3-4,15,17-19,21-26,30-32H2,1-2H3,(H,53,58)
Standard InChI Key: VEMYLWICDPYFKM-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: 906.55 | Molecular Weight (Monoisotopic): 905.3701 | AlogP: 9.71 | #Rotatable Bonds: 14 |
| Polar Surface Area: 153.15 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 9.27 | CX LogP: 8.15 | CX LogD: 7.36 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.07 | Np Likeness Score: -1.08 |
References
| 1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source
Source(1):