| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4473476
Max Phase: Preclinical
Molecular Formula: C23H23N5O2
Molecular Weight: 401.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(Cc2cn(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
Standard InChI: InChI=1S/C23H23N5O2/c1-2-18-3-5-19(6-4-18)15-21-17-27(25-24-21)22-11-13-26(14-12-22)16-20-7-9-23(10-8-20)28(29)30/h1,3-10,17,22H,11-16H2
Standard InChI Key: FCQBIAVTYPLRTH-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/Bcl-2-binding component 3 27 Activities
MCF7 126967 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: Unknown | 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: 401.47 | Molecular Weight (Monoisotopic): 401.1852 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 3.83 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.70 |
References
| 1. Ramana Murthy AV, Narendar V, Kumar NS, Aparna P, Durga Bhavani AK, Gautier F, Barillé-Nion S, Juin P, Mosset P, Grée R, Levoin N.. (2019) Targeting PUMA/Bcl-xL interaction by new specific compounds to unleash apoptotic process in cancer cells., 162 [PMID:30453244] [10.1016/j.ejmech.2018.10.069] |
Source
Source(1):