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ID: ALA1971695
Max Phase: Preclinical
Molecular Formula: C17H18N6O2
Molecular Weight: 338.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(=O)[nH]c2nc3cc(/N=C/N(C)C)c(C)cc3nc2c1=O
Standard InChI: InChI=1S/C17H18N6O2/c1-5-6-23-16(24)14-15(21-17(23)25)20-13-8-11(18-9-22(3)4)10(2)7-12(13)19-14/h5,7-9H,1,6H2,2-4H3,(H,20,21,25)/b18-9+
Standard InChI Key: XTHWNIFJCLSQMT-GIJQJNRQSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Regulator of G-protein signaling 12 93 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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MCOLN3 protein 319 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Troponin, cardiac muscle 276 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Ion channel NompC 277 Activities
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Multidrug resistance protein CDR2 47 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: 338.37 | Molecular Weight (Monoisotopic): 338.1491 | AlogP: 1.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.24 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: 8.60 | CX LogP: 2.78 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):