(1S,2S)-2-({5-[(5-Chloro-2,4-difluorophenyl)(propyl)amino]-3-methoxypyrazin-2-yl}carbonyl)cyclopropanecarboxylic acid::US20160326143, 64

ID: ALA3914270

Chembl Id: CHEMBL3914270

PubChem CID: 122670137

Max Phase: Preclinical

Molecular Formula: C19H18ClF2N3O4

Molecular Weight: 425.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)n1)c1cc(Cl)c(F)cc1F

Standard InChI:  InChI=1S/C19H18ClF2N3O4/c1-3-4-25(14-6-11(20)12(21)7-13(14)22)15-8-23-16(18(24-15)29-2)17(26)9-5-10(9)19(27)28/h6-10H,3-5H2,1-2H3,(H,27,28)/t9-,10-/m0/s1

Standard InChI Key:  JBSBGXXISRQIMP-UWVGGRQHSA-N

Alternative Forms

1. Parent:

   

   ALA3914270

   ---

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: 425.82

Molecular Weight (Monoisotopic): 425.0954

AlogP: 3.87

#Rotatable Bonds: 8

Polar Surface Area: 92.62

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.03

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.97

References

1.  (2016)  COMPOUNDS AND USES, 

Source

Source(1):

• BindingDB Database