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ID: ALA1349095
Max Phase: Preclinical
Molecular Formula: C19H19N3O3
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2/C(=C/C(C)=O)NC(=O)c3c(C)cc(C)nc32)cc1
Standard InChI: InChI=1S/C19H19N3O3/c1-11-9-12(2)20-18-17(11)19(24)21-16(10-13(3)23)22(18)14-5-7-15(25-4)8-6-14/h5-10H,1-4H3,(H,21,24)/b16-10+
Standard InChI Key: FVXZQZYCRIPCMH-MHWRWJLKSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Steroidogenic factor 1 399 Activities
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Orphan nuclear receptor LRH-1 736 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 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: 337.38 | Molecular Weight (Monoisotopic): 337.1426 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 4.17 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):