US9079866, 25::US9079866, 32

ID: ALA3688423

Chembl Id: CHEMBL3688423

PubChem CID: 77844749

Max Phase: Preclinical

Molecular Formula: C19H19FN4O3S

Molecular Weight: 402.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1

Standard InChI:  InChI=1S/C19H19FN4O3S/c1-12(11-25)24-28(26,27)18-5-3-2-4-14(18)13-6-7-15(16(20)8-13)17-9-23-19(21)10-22-17/h2-10,12,24-25H,11H2,1H3,(H2,21,23)/t12-/m1/s1

Standard InChI Key:  UYLVAELNTHKHTI-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA3688423

   2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide

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

Calculated Properties

Molecular Weight: 402.45

Molecular Weight (Monoisotopic): 402.1162

AlogP: 2.19

#Rotatable Bonds: 6

Polar Surface Area: 118.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 1.80

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.98

References

1.  (2015)  Flap modulators, 

2. Gür ZT, Çalışkan B, Banoglu E..  (2018)  Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis.,  153  [PMID:28784429] [10.1016/j.ejmech.2017.07.019]

Source

Source(2):

• Scientific Literature
• BindingDB Database