1-(3-((4-amino-6-((5-fluoro-2-methoxyphenethyl)amino)-1,3,5-triazin-2-yl)methoxy)-5-methylphenyl)pyrrolidin-2-one

ID: ALA5280599

Chembl Id: CHEMBL5280599

Max Phase: Preclinical

Molecular Formula: C24H27FN6O3

Molecular Weight: 466.52

Names and Identifiers

Canonical SMILES:  COc1ccc(F)cc1CCNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1

Standard InChI:  InChI=1S/C24H27FN6O3/c1-15-10-18(31-9-3-4-22(31)32)13-19(11-15)34-14-21-28-23(26)30-24(29-21)27-8-7-16-12-17(25)5-6-20(16)33-2/h5-6,10-13H,3-4,7-9,14H2,1-2H3,(H3,26,27,28,29,30)

Standard InChI Key:  JPTGHGWLKPINJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280599

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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: 466.52

Molecular Weight (Monoisotopic): 466.2129

AlogP: 3.27

#Rotatable Bonds: 9

Polar Surface Area: 115.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.17

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.67

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