| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196159
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N8O4S
Molecular Weight: 559.40
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nnc(-c2ccccc2Oc2ccc(Cl)cc2Cl)n1)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C22H16Cl2N8O4S/c23-13-5-10-19(17(24)11-13)36-18-4-2-1-3-16(18)21-27-30-31(29-21)12-20(33)26-28-22(37)25-14-6-8-15(9-7-14)32(34)35/h1-11H,12H2,(H,26,33)(H2,25,28,37)
Standard InChI Key: OEQDYFUGHFWZNY-UHFFFAOYSA-N
Associated Targets(Human)
BCL2/BID 18 Activities
Bcl-xL/BH3-interacting domain death agonist 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 559.40 | Molecular Weight (Monoisotopic): 558.0392 | AlogP: 4.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.13 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -2.41 |
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):