1-(((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)methyl)cyclopentanecarboxylic acid

ID: ALA5278560

Max Phase: Preclinical

Molecular Formula: C32H40F4N2O2

Molecular Weight: 560.68

Names and Identifiers

Canonical SMILES:  O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1

Standard InChI:  InChI=1S/C32H40F4N2O2/c33-27-8-6-26(7-9-27)32(35,36)15-10-23-11-16-37(17-12-23)19-25-20-38(22-31(30(39)40)13-1-2-14-31)21-29(25)24-4-3-5-28(34)18-24/h3-9,18,23,25,29H,1-2,10-17,19-22H2,(H,39,40)/t25-,29+/m0/s1

Standard InChI Key:  AEEIHIKCADXXRM-ABYGYWHVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278560

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.68

Molecular Weight (Monoisotopic): 560.3026

AlogP: 6.91

#Rotatable Bonds: 10

Polar Surface Area: 43.78

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.51

CX Basic pKa: 10.39

CX LogP: 3.99

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.47

References

1. Gathiaka S, Palte RL, So SS, Chai X, Richard Miller J, Kuvelkar R, Wen X, Cifelli S, Kreamer A, Liaw A, McLaren DG, Fischer C..  (2023)  Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.,  84  [PMID:36822300] [10.1016/j.bmcl.2023.129193]

Source

Source(1):

• Scientific Literature