2-(5-((4-Chlorophenyl)(cyclopropylmethyl)amino)picolinoyl)cyclopropanecarboxylic acid::US20160326143, 54

ID: ALA3944475

Chembl Id: CHEMBL3944475

PubChem CID: 122670139

Max Phase: Preclinical

Molecular Formula: C20H19ClN2O3

Molecular Weight: 370.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CC1C(=O)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1

Standard InChI:  InChI=1S/C20H19ClN2O3/c21-13-3-5-14(6-4-13)23(11-12-1-2-12)15-7-8-18(22-10-15)19(24)16-9-17(16)20(25)26/h3-8,10,12,16-17H,1-2,9,11H2,(H,25,26)

Standard InChI Key:  GUXNFOKWAUPOIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3944475

   ---

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: 370.84

Molecular Weight (Monoisotopic): 370.1084

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 70.50

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.61

CX Basic pKa: 2.51

CX LogP: 3.38

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.66

References

1.  (2016)  COMPOUNDS AND USES, 

Source

Source(1):

• BindingDB Database