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ID: ALA1478825
Max Phase: Preclinical
Molecular Formula: C23H15N5O3
Molecular Weight: 409.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C23H15N5O3/c1-30-15-10-8-14(9-11-15)28-21(27-23(29)19-7-4-12-31-19)16(13-24)20-22(28)26-18-6-3-2-5-17(18)25-20/h2-12H,1H3,(H,27,29)
Standard InChI Key: NVEWRZOTEWLEOS-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)
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SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)
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SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 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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CASP3 Tchem Caspase-3 (3632 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 409.41 | Molecular Weight (Monoisotopic): 409.1175 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):