| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4177314
Max Phase: Preclinical
Molecular Formula: C33H25F6N3O3
Molecular Weight: 625.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCc2ccnc(-c3ccccc3)c2)c2ccccc2n(C)c1=O
Standard InChI: InChI=1S/C33H25F6N3O3/c1-41(18-21-14-23(32(34,35)36)17-24(15-21)33(37,38)39)30(43)28-29(25-10-6-7-11-27(25)42(2)31(28)44)45-19-20-12-13-40-26(16-20)22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3
Standard InChI Key: BWUYFLFXKOJQRV-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine:ceramide cholinephosphotransferase 1 149 Activities
Phosphatidylcholine:ceramide cholinephosphotransferase 2 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 625.57 | Molecular Weight (Monoisotopic): 625.1800 | AlogP: 7.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.32 | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -0.98 |
References
| 1. Adachi R, Ogawa K, Matsumoto SI, Satou T, Tanaka Y, Sakamoto J, Nakahata T, Okamoto R, Kamaura M, Kawamoto T.. (2017) Discovery and characterization of selective human sphingomyelin synthase 2 inhibitors., 136 [PMID:28505533] [10.1016/j.ejmech.2017.04.067] |
Source
Source(1):