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ID: ALA2006740
Max Phase: Preclinical
Molecular Formula: C19H20N4O
Molecular Weight: 320.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21
Standard InChI: InChI=1S/C19H20N4O/c1-19(2)15-6-4-5-7-16(15)23(3)17(19)10-13-21-22-18(24)14-8-11-20-12-9-14/h4-13H,1-3H3,(H,22,24)/b17-10-,21-13+
Standard InChI Key: XRJPFVMZCZCLPP-ZOCHUNCGSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
HTT Tchem Huntingtin (19182 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 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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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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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Plasmodium falciparum (966862 Activities)
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Wnt3a Protein Wnt-3a (429 Activities)
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Gli1 Zinc finger protein GLI1 (501 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: 320.40 | Molecular Weight (Monoisotopic): 320.1637 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 3.46 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):