ID: ALA2376320
Chembl Id: CHEMBL2376320
PubChem CID: 71602433
Max Phase: Preclinical
Molecular Formula: C19H18F3N3O4S
Molecular Weight: 441.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
Standard InChI: InChI=1S/C19H18F3N3O4S/c1-3-18(2)17(27)23-15-9-8-13(10-14(15)16(26)24-18)30(28,29)25-12-6-4-11(5-7-12)19(20,21)22/h4-10,25H,3H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1
Standard InChI Key: JNGAEUOTFLFHHQ-SFHVURJKSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 441.43 | Molecular Weight (Monoisotopic): 441.0970 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.79 | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.27 |
| 1. Barlind JG, Buckett LK, Crosby SG, Davidsson Ö, Emtenäs H, Ertan A, Jurva U, Lemurell M, Gutierrez PM, Nilsson K, O'Mahony G, Petersson AU, Redzic A, Wågberg F, Yuan ZQ.. (2013) Identification and design of a novel series of MGAT2 inhibitors., 23 (9): [PMID:23541669] [10.1016/j.bmcl.2013.02.084] |
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