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ID: ALA3729798
Max Phase: Preclinical
Molecular Formula: C24H17N5
Molecular Weight: 375.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc2cc(-c3cn4c(-c5ccc6ncccc6c5)cnc4cn3)ccc21
Standard InChI: InChI=1S/C24H17N5/c1-28-10-8-19-12-17(5-7-22(19)28)21-15-29-23(13-27-24(29)14-26-21)18-4-6-20-16(11-18)3-2-9-25-20/h2-15H,1H3
Standard InChI Key: OGSKMILDQZPJSE-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor kinase 5 1126 Activities
HepG2-CD81 19978 Activities
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Associated Targets(non-human)
Beta-TC6 562 Activities
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Plasmodium berghei 192651 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: 375.44 | Molecular Weight (Monoisotopic): 375.1484 | AlogP: 5.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 6 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.21 |
References
| 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] |
Source
Source(2):