My Cart
You have no items in your shopping cart.
ID: ALA5282175
Max Phase: Preclinical
Molecular Formula: C19H18BrN3O3S
Molecular Weight: 367.43
Associated Items:
Canonical SMILES: Br.Oc1ccc(/C=N/n2c(C3CC3)cs/c2=N\c2ccccc2)c(O)c1O
Standard InChI: InChI=1S/C19H17N3O3S.BrH/c23-16-9-8-13(17(24)18(16)25)10-20-22-15(12-6-7-12)11-26-19(22)21-14-4-2-1-3-5-14;/h1-5,8-12,23-25H,6-7H2;1H/b20-10+,21-19-;
Standard InChI Key: LPBMVSPSUCLMLH-WINKVWEOSA-N
Molfile:
RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 4.1517 -1.9419 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 2.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 0.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -0.4844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -0.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 2 7 1 0 5 8 1 0 8 9 2 0 10 9 1 0 10 11 1 0 11 12 2 0 13 12 1 0 9 13 1 0 11 14 1 0 10 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 2 0 17 22 1 0 22 23 1 0 21 24 1 0 20 25 1 0 26 14 1 0 26 27 1 0 14 27 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 367.43 | Molecular Weight (Monoisotopic): 367.0991 | AlogP: 3.66 | #Rotatable Bonds: 4 |
Polar Surface Area: 90.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.54 | CX Basic pKa: 2.29 | CX LogP: 4.28 | CX LogD: 4.25 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -0.77 |
1. Li X, Dou J, You Q, Jiang Z.. (2021) Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy., 220 [PMID:34034128] [10.1016/j.ejmech.2021.113539] |
2. Nguyen, Mai M and 16 more authors. 2007-12-04 Small molecule obatoclax (GX15-070) antagonizes MCL-1 and overcomes MCL-1-mediated resistance to apoptosis. [PMID:18040043] |
3. Wei, Jun J and 12 more authors. 2009-07-23 Apogossypol derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. [PMID:19555126] |
4. Wei, Jun J and 13 more authors. 2010-05-27 BI-97C1, an optically pure Apogossypol derivative as pan-active inhibitor of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. [PMID:20443627] |
5. Cashman, John R and 9 more authors. 2010-11-15 Inhibition of Bfl-1 with N-aryl maleimides. [PMID:20933419] |
6. Wei, Jun J and 12 more authors. 2010-11-25 Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. [PMID:21033669] |
7. de Araujo, Aline Dantas AD, Lim, Junxian J, Good, Andrew C AC, Skerlj, Renato T RT and Fairlie, David P DP. 2017-01-12 Electrophilic Helical Peptides That Bond Covalently, Irreversibly, and Selectively in a Protein-Protein Interaction Site. [PMID:28105269] |
8. Kump, Karson J and 15 more authors. 2020-03-12 Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. [PMID:31971799] |
Source(1):