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ID: ALA3482822
Max Phase: Preclinical
Molecular Formula: C16H25N7
Molecular Weight: 315.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
Standard InChI: InChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2
Standard InChI Key: TUYFIPCEFGTVJO-UHFFFAOYSA-N
Associated Targets(Human)
CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)
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PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)
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HepG2 (196354 Activities)
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative (70331 Activities)
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Plasmodium berghei (192651 Activities)
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Plasmodium falciparum (966862 Activities)
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coaBC Coenzyme A biosynthesis bifunctional protein CoaBC (68296 Activities)
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Histidine--tRNA ligase (69951 Activities)
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Leishmania donovani (89745 Activities)
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Trypanosoma brucei (78846 Activities)
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Mycobacterium tuberculosis (203094 Activities)
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Lysine--tRNA ligase (69390 Activities)
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clpP1 ClpP1P2 (69291 Activities)
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trpS Tryptophan--tRNA ligase (65646 Activities)
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Histidine--tRNA ligase (68896 Activities)
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Trypanosoma cruzi (99888 Activities)
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Wolbachia pipientis (48835 Activities)
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pks13 Polyketide synthase Pks13 (67344 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: 315.43 | Molecular Weight (Monoisotopic): 315.2171 | AlogP: 1.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.79 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: -0.70 | CX LogD: -2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.87 |
References
| 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 4. Ferreira de Freitas R, Eram MS, Smil D, Szewczyk MM, Kennedy S, Brown PJ, Santhakumar V, Barsyte-Lovejoy D, Arrowsmith CH, Vedadi M, Schapira M.. (2016) Discovery of a Potent and Selective Coactivator Associated Arginine Methyltransferase 1 (CARM1) Inhibitor by Virtual Screening., 59 (14): [PMID:27390919] [10.1021/acs.jmedchem.6b00668] |
| 5. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source
Source(3):