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ID: ALA1391647
Max Phase: Preclinical
Molecular Formula: C23H26N4O
Molecular Weight: 374.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2cc(CN3CCNC(=O)CC3)c(-c3cccc(C)c3)n2)cc1
Standard InChI: InChI=1S/C23H26N4O/c1-17-6-8-21(9-7-17)27-16-20(15-26-12-10-22(28)24-11-13-26)23(25-27)19-5-3-4-18(2)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,28)
Standard InChI Key: ODRAMVUQKAPBOV-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
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Properties
| Molecular Weight: 374.49 | Molecular Weight (Monoisotopic): 374.2107 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.94 | CX LogP: 4.02 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):