ID: ALA491210
Chembl Id: CHEMBL491210
Cas Number: 879615-77-7
PubChem CID: 7339997
Max Phase: Preclinical
Molecular Formula: C20H16FN3O2
Molecular Weight: 349.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(F)cc4)c3[nH]2)cc1
Standard InChI: InChI=1S/C20H16FN3O2/c1-12-19(14-3-7-15(21)8-4-14)20-22-17(11-18(25)24(20)23-12)13-5-9-16(26-2)10-6-13/h3-11,22H,1-2H3
Standard InChI Key: GNPOOWLKRVOXNU-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: 349.37 | Molecular Weight (Monoisotopic): 349.1227 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.21 | CX Basic pKa: 1.22 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.22 |
| 1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP.. (2008) Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase., 18 (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034] |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
| 3. 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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