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ID: ALA1407857
Max Phase: Preclinical
Molecular Formula: C22H20N2O
Molecular Weight: 328.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
Standard InChI: InChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)24-21(15-23)20-9-5-6-10-22(20)25-16-18-7-3-2-4-8-18/h2-14,21,24H,16H2,1H3
Standard InChI Key: NXJCNRBMBWLIRW-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 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)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 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: 328.42 | Molecular Weight (Monoisotopic): 328.1576 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.72 | CX Basic pKa: 0.74 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.17 |
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):