ID: ALA2147292
Chembl Id: CHEMBL2147292
PubChem CID: 71452905
Max Phase: Preclinical
Molecular Formula: C43H39FN4O4
Molecular Weight: 694.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)CO)cc3)ccc2c1)c1ccccc1
Standard InChI: InChI=1S/C43H39FN4O4/c1-43(2,27-49)33-19-15-29(16-20-33)35-11-7-8-12-36(35)41(51)46-38-24-18-31-25-32(17-23-37(31)45-38)40(50)47-39(30-9-5-4-6-10-30)42(52)48(3)26-28-13-21-34(44)22-14-28/h4-25,39,49H,26-27H2,1-3H3,(H,47,50)(H,45,46,51)/t39-/m0/s1
Standard InChI Key: XXRHCPAKWIJOEQ-KDXMTYKHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 694.81 | Molecular Weight (Monoisotopic): 694.2955 | AlogP: 7.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 111.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.68 | CX LogP: 7.73 | CX LogD: 7.73 |
| Aromatic Rings: 6 | Heavy Atoms: 52 | QED Weighted: 0.13 | Np Likeness Score: -1.22 |
| 1. Robinson RP, Bartlett JA, Bertinato P, Bessire AJ, Cosgrove J, Foley PM, Manion TB, Minich ML, Ramos B, Reese MR, Schmahai TJ, Swick AG, Tess DA, Vaz A, Wolford A.. (2011) Discovery of microsomal triglyceride transfer protein (MTP) inhibitors with potential for decreased active metabolite load compared to dirlotapide., 21 (14): [PMID:21684740] [10.1016/j.bmcl.2011.05.099] |
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