2-(5-((4-Chlorobenzyl)(cyclopropylmethyl)amino)picolinoyl)cyclopropanecarboxylic acid::US20160326143, 55

ID: ALA3911029

Chembl Id: CHEMBL3911029

PubChem CID: 122673046

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O3

Molecular Weight: 384.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CC1C(=O)c1ccc(N(Cc2ccc(Cl)cc2)CC2CC2)cn1

Standard InChI:  InChI=1S/C21H21ClN2O3/c22-15-5-3-14(4-6-15)12-24(11-13-1-2-13)16-7-8-19(23-10-16)20(25)17-9-18(17)21(26)27/h3-8,10,13,17-18H,1-2,9,11-12H2,(H,26,27)

Standard InChI Key:  PAOZWAQANPGPSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3911029

   ---

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: 384.86

Molecular Weight (Monoisotopic): 384.1241

AlogP: 4.06

#Rotatable Bonds: 8

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: 3.71

CX Basic pKa: 2.64

CX LogP: 3.48

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -0.80

References

1.  (2016)  COMPOUNDS AND USES, 

Source

Source(1):

• BindingDB Database