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ID: ALA278037
Max Phase: Preclinical
Molecular Formula: C15H16N4
Molecular Weight: 252.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
Standard InChI: InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3
Standard InChI Key: GLVRJEJEXGVOMJ-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 (12904 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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ARRB1 Tbio Beta-arrestin-1 (18 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Internal ribosome entry site (IRES) (199 Activities)
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mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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fadD28 Acyl-CoA synthase (418 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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Molecule Features
| Natural Product: Yes | 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: 252.32 | Molecular Weight (Monoisotopic): 252.1375 | AlogP: 2.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.10 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.95 |
References
| 1. Wang W, Préville P, Morin N, Mounir S, Cai W, Siddiqui MA.. (2000) Hepatitis C viral IRES inhibition by phenazine and phenazine-like molecules., 10 (11): [PMID:10866369] [10.1016/s0960-894x(00)00217-1] |
| 2. Gordon CP, Keller PA.. (2005) Control of hepatitis C: a medicinal chemistry perspective., 48 (1): [PMID:15633995] [10.1021/jm0400101] |
| 3. PubChem BioAssay data set, |
| 4. Dibrov SM, Parsons J, Carnevali M, Zhou S, Rynearson KD, Ding K, Garcia Sega E, Brunn ND, Boerneke MA, Castaldi MP, Hermann T.. (2014) Hepatitis C virus translation inhibitors targeting the internal ribosomal entry site., 57 (5): [PMID:24138284] [10.1021/jm401312n] |
Source
Source(2):