(-)-2-(4-(Dimethylamino)phenyl)-N-((3S,4R)-4-(4-(trifluoromethyl)phenyl)pyrrolidin-3-yl)acetamide

ID: ALA4750688

Chembl Id: CHEMBL4750688

PubChem CID: 162617820

Max Phase: Preclinical

Molecular Formula: C21H24F3N3O

Molecular Weight: 391.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C21H24F3N3O/c1-27(2)17-9-3-14(4-10-17)11-20(28)26-19-13-25-12-18(19)15-5-7-16(8-6-15)21(22,23)24/h3-10,18-19,25H,11-13H2,1-2H3,(H,26,28)/t18-,19+/m0/s1

Standard InChI Key:  XORRDVHOURHODX-RBUKOAKNSA-N

Alternative Forms

1. Parent:

   

   ALA4750688

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.44

Molecular Weight (Monoisotopic): 391.1871

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 3.21

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.82

Np Likeness Score: -0.90

References

1. Meyers MJ,Liu J,Liu Z,Ma H,Dai L,Adah D,Zhao S,Li X,Liu X,Lu Y,Huang Y,Tu Z,Chen X,Tortorella MD.  (2019)  4-Aryl Pyrrolidines as Novel Orally Efficacious Antimalarial Agents. Part 2: 2-Aryl-N-(4-arylpyrrolidin-3-yl)acetamides.,  10  (6.0): [PMID:31223456] [10.1021/acsmedchemlett.9b00123]

Source

Source(1):

• Scientific Literature