ID: ALA4204160

Max Phase: Preclinical

Molecular Formula: C20H18F3N3O4

Molecular Weight: 421.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O

Standard InChI:  InChI=1S/C20H18F3N3O4/c1-19(2,18(28)29)10-12-4-3-5-16(25-12)26-14-9-13(30-20(21,22)23)7-6-11(14)8-15(26)17(24)27/h3-9H,10H2,1-2H3,(H2,24,27)(H,28,29)

Standard InChI Key:  FFAAEZPNESRLLN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 421.38

Molecular Weight (Monoisotopic): 421.1249

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 107.44

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.97

CX Basic pKa: 2.55

CX LogP: 4.39

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.83

References

1. Giordanetto F, Knerr L, Nordberg P, Pettersen D, Selmi N, Beisel HG, de la Motte H, Månsson Å, Dahlström M, Broddefalk J, Saarinen G, Klingegård F, Hurt-Camejo E, Rosengren B, Wikström J, Wågberg M, Brengdahl J, Rohman M, Sandmark J, Åkerud T, Roth RG, Jansen F, Ahlqvist M..  (2018)  Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid.,  9  (7): [PMID:30034586] [10.1021/acsmedchemlett.7b00507]

Source

Source(1):

• Scientific Literature