| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175701
Max Phase: Preclinical
Molecular Formula: C35H24F2N4O2S
Molecular Weight: 602.67
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4F)c4ccccc34)c(=O)n2C1c1ccc(F)cc1
Standard InChI: InChI=1S/C35H24F2N4O2S/c36-25-16-14-22(15-17-25)32-28(33(42)39-26-9-2-1-3-10-26)19-38-35-41(32)34(43)31(44-35)18-24-21-40(30-13-7-5-11-27(24)30)20-23-8-4-6-12-29(23)37/h1-19,21,32H,20H2,(H,39,42)/b31-18-
Standard InChI Key: OIFOTBQCESRIGW-MNBJERMJSA-N
Associated Targets(Human)
Bcl-xL/Bcl-2-like protein 11 53 Activities
BCL2/BID 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 602.67 | Molecular Weight (Monoisotopic): 602.1588 | AlogP: 5.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 3.27 | CX LogP: 7.70 | CX LogD: 7.70 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: -1.49 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(1):