ID: ALA3732055
Chembl Id: CHEMBL3732055
PubChem CID: 117769877
Max Phase: Preclinical
Molecular Formula: C22H16N4O2
Molecular Weight: 368.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)ccc1O
Standard InChI: InChI=1S/C22H16N4O2/c1-28-21-10-15(5-7-20(21)27)18-13-26-19(11-25-22(26)12-24-18)16-4-6-17-14(9-16)3-2-8-23-17/h2-13,27H,1H3
Standard InChI Key: UCTLECRQDQZFLO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 368.40 | Molecular Weight (Monoisotopic): 368.1273 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.51 | CX Basic pKa: 4.38 | CX LogP: 2.84 | CX LogD: 2.83 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.72 |
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
| 2. 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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