ID: ALA4755729

Max Phase: Preclinical

Molecular Formula: C20H24F5N3OS

Molecular Weight: 449.49

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H24F5N3OS/c1-28(2)16-7-3-14(4-8-16)11-20(29)27-19-13-26-12-18(19)15-5-9-17(10-6-15)30(21,22,23,24)25/h3-10,18-19,26H,11-13H2,1-2H3,(H,27,29)/t18-,19+/m0/s1

Standard InChI Key:  RXDSEFSJXGLOIL-RBUKOAKNSA-N

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

Properties

Molecular Weight: 449.49

Molecular Weight (Monoisotopic): 449.1560

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa: 9.81

CX LogP: 4.49

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -0.55

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