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ID: ALA1571407
Max Phase: Preclinical
Molecular Formula: C18H18N2O3
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2c(C(=O)O)cn(C3CCCC3)c(=O)c21
Standard InChI: InChI=1S/C18H18N2O3/c1-19-14-9-5-4-8-12(14)15-13(18(22)23)10-20(17(21)16(15)19)11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,22,23)
Standard InChI Key: QKNAQUQJZJIRNX-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 310.35 | Molecular Weight (Monoisotopic): 310.1317 | AlogP: 3.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.23 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: -0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):