2-(2-(cyclopropanesulfonamido)pyrimidin-4-yl)-N-(2-fluoro-4-(5-isopropoxypyridin-3-yl)phenyl)butanamide

ID: ALA5094948

Chembl Id: CHEMBL5094948

PubChem CID: 139503549

Max Phase: Preclinical

Molecular Formula: C25H28FN5O4S

Molecular Weight: 513.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C(=O)Nc1ccc(-c2cncc(OC(C)C)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1

Standard InChI:  InChI=1S/C25H28FN5O4S/c1-4-20(22-9-10-28-25(30-22)31-36(33,34)19-6-7-19)24(32)29-23-8-5-16(12-21(23)26)17-11-18(14-27-13-17)35-15(2)3/h5,8-15,19-20H,4,6-7H2,1-3H3,(H,29,32)(H,28,30,31)

Standard InChI Key:  DCUZTDODXAHBRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094948

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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: 513.60

Molecular Weight (Monoisotopic): 513.1846

AlogP: 4.50

#Rotatable Bonds: 10

Polar Surface Area: 123.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.46

CX Basic pKa: 4.38

CX LogP: 3.51

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.58

References

1.  (2019)  Aminopyrimidine derivatives as ctps1 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data