1-(3-((4-amino-6-((3-(pentafluoro-lambda6-sulfaneyl)phenethyl)amino)-1,3,5-triazin-2-yl)methoxy)-5-methylphenyl)pyrrolidin-2-one

ID: ALA5284884

Max Phase: Preclinical

Molecular Formula: C23H25F5N6O2S

Molecular Weight: 544.55

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NCCc3cccc(S(F)(F)(F)(F)F)c3)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C23H25F5N6O2S/c1-15-10-17(34-9-3-6-21(34)35)13-18(11-15)36-14-20-31-22(29)33-23(32-20)30-8-7-16-4-2-5-19(12-16)37(24,25,26,27)28/h2,4-5,10-13H,3,6-9,14H2,1H3,(H3,29,30,31,32,33)

Standard InChI Key:  CTCNVMYZMOAOLR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284884

   ---

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: 544.55

Molecular Weight (Monoisotopic): 544.1680

AlogP: 5.78

#Rotatable Bonds: 9

Polar Surface Area: 106.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.18

CX LogP: 5.78

CX LogD: 5.77

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.29

References

1. Lückmann M, Shenol A, Nissen TAD, Petersen JE, Kouvchinov D, Schwartz TW, Frimurer TM..  (2022)  Optimization of First-in-Class Dual-Acting FFAR1/FFAR4 Allosteric Modulators with Novel Mode of Action.,  13  (12.0): [PMID:36518697] [10.1021/acsmedchemlett.2c00160]

Source

Source(1):

• Scientific Literature