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ID: ALA3265288
Max Phase: Preclinical
Molecular Formula: C17H21N3O3S
Molecular Weight: 347.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O
Standard InChI: InChI=1S/C17H21N3O3S/c1-11-10-24-17(19-13-5-3-2-4-6-13)20(11)18-9-12-7-8-14(21)16(23)15(12)22/h7-10,13,21-23H,2-6H2,1H3/b18-9+,19-17-
Standard InChI Key: RGGFUBMUOVFZEF-LDRVEFRDSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
Apoptosis regulator Bcl-X 2604 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
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Bcl-xL/BH3-interacting domain death agonist 15 Activities
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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 |
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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: 347.44 | Molecular Weight (Monoisotopic): 347.1304 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: 4.25 | CX LogP: 3.83 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -0.68 |
References
| 1. Abulwerdi FA, Liao C, Mady AS, Gavin J, Shen C, Cierpicki T, Stuckey JA, Showalter HD, Nikolovska-Coleska Z.. (2014) 3-Substituted-N-(4-hydroxynaphthalen-1-yl)arylsulfonamides as a novel class of selective Mcl-1 inhibitors: structure-based design, synthesis, SAR, and biological evaluation., 57 (10): [PMID:24749893] [10.1021/jm500010b] |
| 2. Nhu D, Lessene G, Huang DCS, Burns CJ. (2016) Small molecules targeting Mcl-1: the search for a silver bullet in cancer therapy, 7 (5): [10.1039/C5MD00582E] |
| 3. Wan Y, Dai N, Tang Z, Fang H.. (2018) Small-molecule Mcl-1 inhibitors: Emerging anti-tumor agents., 146 [PMID:29407973] [10.1016/j.ejmech.2018.01.076] |
| 4. Yang S, Mao Y, Zhang H, Xu Y, An J, Huang Z.. (2019) The chemical biology of apoptosis: Revisited after 17 years., 177 [PMID:31129454] [10.1016/j.ejmech.2019.05.019] |
| 5. 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):