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ID: ALA1425237
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
Standard InChI: InChI=1S/C22H20N2O2/c1-25-19-13-11-18(12-14-19)24-21(15-23)20-9-5-6-10-22(20)26-16-17-7-3-2-4-8-17/h2-14,21,24H,16H2,1H3
Standard InChI Key: ZJAGOXOQBYLFBQ-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Cellular tumor antigen p53 48468 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Phosphatidylcholine:ceramide cholinephosphotransferase 2 194 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 344.41 | Molecular Weight (Monoisotopic): 344.1525 | AlogP: 4.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.35 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
| 2. Deng X, Lin F, Zhang Y, Li Y, Zhou L, Lou B, Li Y, Dong J, Ding T, Jiang X, Wang R, Ye D.. (2014) Identification of small molecule sphingomyelin synthase inhibitors., 73 [PMID:24374347] [10.1016/j.ejmech.2013.12.002] |
Source
Source(2):