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ID: ALA3199632
Max Phase: Preclinical
Molecular Formula: C19H22N4O4
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
Standard InChI: InChI=1S/C19H22N4O4/c1-12-4-6-15(8-13(12)2)22-18(24)11-27-16-7-5-14(9-17(16)26-3)10-21-23-19(20)25/h4-10H,11H2,1-3H3,(H,22,24)(H3,20,23,25)/b21-10+
Standard InChI Key: REUXRILBJVRRKD-UFFVCSGVSA-N
Associated Targets(Human)
NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 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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POLK Tbio DNA polymerase kappa (8653 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 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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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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Associated Targets(non-human)
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: 370.41 | Molecular Weight (Monoisotopic): 370.1641 | AlogP: 2.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 1.25 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):