ID: ALA453897
Chembl Id: CHEMBL453897
PubChem CID: 2804652
Max Phase: Preclinical
Molecular Formula: C13H8BrCl2NO2
Molecular Weight: 361.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Br)ccc1O
Standard InChI: InChI=1S/C13H8BrCl2NO2/c14-7-1-2-12(18)11(3-7)13(19)17-10-5-8(15)4-9(16)6-10/h1-6,18H,(H,17,19)
Standard InChI Key: SHLLNHRHBHLDLY-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 361.02 | Molecular Weight (Monoisotopic): 358.9115 | AlogP: 4.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.49 | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -1.43 |
| 1. Brown ME, Fitzner JN, Stevens T, Chin W, Wright CD, Boyce JP.. (2008) Salicylanilides: selective inhibitors of interleukin-12p40 production., 16 (18): [PMID:18715785] [10.1016/j.bmc.2008.07.024] |
| 2. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
| 3. Ruiz V, Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS.. (2019) Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening., 29 (11): [PMID:30929953] [10.1016/j.bmcl.2019.03.022] |
| 4. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
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