(2S,4R,5S)-4-fluoro-1-(4-fluorophenylsulfonyl)-5-methyl-N-((5-(trifluoromethyl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methyl)pyrrolidine-2-carboxamide

ID: ALA4865238

PubChem CID: 122490062

Product Number: G610531, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H19F8N5O3S

Molecular Weight: 609.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1

Standard InChI Key:  RGXNECXVRZKGGH-UOXRKKOCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4865238

   GDC-0334

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: 609.50

Molecular Weight (Monoisotopic): 609.1081

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 105.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.14

CX Basic pKa: 2.48

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -1.16

References

1. Villemure E, Terrett JA, Larouche-Gauthier R, Déry M, Chen H, Reese RM, Shields SD, Chen J, Magnuson S, Volgraf M..  (2021)  A Retrospective Look at the Impact of Binding Site Environment on the Optimization of TRPA1 Antagonists.,  12  (8.0): [PMID:34413952] [10.1021/acsmedchemlett.1c00305]

Source

Source(1):

• Scientific Literature