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

ID: ALA5271725

Chembl Id: CHEMBL5271725

Max Phase: Preclinical

Molecular Formula: C25H27ClN6O2

Molecular Weight: 478.98

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2nc(N)nc(NC3(Cc4cccc(Cl)c4)CC3)n2)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C25H27ClN6O2/c1-16-10-19(32-9-3-6-22(32)33)13-20(11-16)34-15-21-28-23(27)30-24(29-21)31-25(7-8-25)14-17-4-2-5-18(26)12-17/h2,4-5,10-13H,3,6-9,14-15H2,1H3,(H3,27,28,29,30,31)

Standard InChI Key:  TURRBGCTGCQOAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271725

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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: 478.98

Molecular Weight (Monoisotopic): 478.1884

AlogP: 4.31

#Rotatable Bonds: 8

Polar Surface Area: 106.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 5.12

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.39

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