(-)-N-[(3S,4R)-4-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

ID: ALA4759278

Chembl Id: CHEMBL4759278

PubChem CID: 139593256

Max Phase: Preclinical

Molecular Formula: C22H27F2N3O

Molecular Weight: 387.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H27F2N3O/c1-22(23,24)17-8-6-16(7-9-17)19-13-25-14-20(19)26-21(28)12-15-4-10-18(11-5-15)27(2)3/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,28)/t19-,20+/m0/s1

Standard InChI Key:  WQTOGFREMHSJJS-VQTJNVASSA-N

Alternative Forms

1. Parent:

   

   ALA4759278

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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: 387.47

Molecular Weight (Monoisotopic): 387.2122

AlogP: 3.28

#Rotatable Bonds: 6

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: 10.06

CX LogP: 2.97

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -0.68

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