1-(3-((4-amino-6-((2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl)amino)-1,3,5-triazin-2-yl)methoxy)-5-methylphenyl)pyrrolidin-2-one

ID: ALA5279736

Chembl Id: CHEMBL5279736

Max Phase: Preclinical

Molecular Formula: C25H29F2N7O2

Molecular Weight: 497.55

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NCC(c3c(F)cccc3F)N(C)C)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C25H29F2N7O2/c1-15-10-16(34-9-5-8-22(34)35)12-17(11-15)36-14-21-30-24(28)32-25(31-21)29-13-20(33(2)3)23-18(26)6-4-7-19(23)27/h4,6-7,10-12,20H,5,8-9,13-14H2,1-3H3,(H3,28,29,30,31,32)

Standard InChI Key:  FNGYSRJGQLICIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279736

   ---

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: 497.55

Molecular Weight (Monoisotopic): 497.2351

AlogP: 3.46

#Rotatable Bonds: 9

Polar Surface Area: 109.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.47

CX LogP: 3.76

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -1.60

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