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ID: ALA311074
Max Phase: Preclinical
Molecular Formula: C11H9N3
Molecular Weight: 183.21
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-Aminoperimidine
Synonyms from Alternative Forms(1):
Canonical SMILES: NC1=Nc2cccc3cccc(c23)N1
Standard InChI: InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)
Standard InChI Key: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Glutamate [NMDA] receptor 933 Activities
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HepG2-CD81 19978 Activities
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Associated Targets(non-human)
Na(+)/H(+) antiporter nhaA 7 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: 183.21 | Molecular Weight (Monoisotopic): 183.0796 | AlogP: 2.21 | #Rotatable Bonds: 0 |
| Polar Surface Area: 50.41 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 1.65 | CX LogD: 0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: -0.09 |
References
| 1. Scherz MW, Fialeix M, Fischer JB, Reddy NL, Server AC, Sonders MS, Tester BC, Weber E, Wong ST, Keana JF.. (1990) Synthesis and structure-activity relationships of N,N'-di-o-tolylguanidine analogues, high-affinity ligands for the haloperidol-sensitive sigma receptor., 33 (9): [PMID:1975275] [10.1021/jm00171a016] |
| 2. Landau M, Herz K, Padan E, Ben-Tal N.. (2007) Model structure of the Na+/H+ exchanger 1 (NHE1): functional and clinical implications., 282 (52): [PMID:17981808] [10.1074/jbc.m705460200] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 4. 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(3):