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ID: ALA4582042
Max Phase: Preclinical
Molecular Formula: C32H38N6O2
Molecular Weight: 538.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C32H38N6O2/c1-39-29-21-27-28(22-30(29)40-2)34-32(38-19-17-37(18-20-38)26-11-7-4-8-12-26)35-31(27)33-25-13-15-36(16-14-25)23-24-9-5-3-6-10-24/h3-12,21-22,25H,13-20,23H2,1-2H3,(H,33,34,35)
Standard InChI Key: NXECBTCRSKKHAT-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 1 978 Activities
DNA (cytosine-5)-methyltransferase 3A 310 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 538.70 | Molecular Weight (Monoisotopic): 538.3056 | AlogP: 5.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.99 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 5.45 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -1.18 |
References
| 1. Bouchut A, Rotili D, Pierrot C, Valente S, Lafitte S, Schultz J, Hoglund U, Mazzone R, Lucidi A, Fabrizi G, Pechalrieu D, Arimondo PB, Skinner-Adams TS, Chua MJ, Andrews KT, Mai A, Khalife J.. (2019) Identification of novel quinazoline derivatives as potent antiplasmodial agents., 161 [PMID:30366254] [10.1016/j.ejmech.2018.10.041] |
Source
Source(1):