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ID: ALA3729479
Max Phase: Preclinical
Molecular Formula: C24H20N4O3
Molecular Weight: 412.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)cc(OC)c1OC
Standard InChI: InChI=1S/C24H20N4O3/c1-29-21-10-17(11-22(30-2)24(21)31-3)19-14-28-20(12-27-23(28)13-26-19)16-6-7-18-15(9-16)5-4-8-25-18/h4-14H,1-3H3
Standard InChI Key: XQYQPGZGOOXYJA-UHFFFAOYSA-N
Associated Targets(Human)
HepG2-CD81 19978 Activities
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: 412.45 | Molecular Weight (Monoisotopic): 412.1535 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -0.79 |
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):