SID49826471

ID: ALA1589659

Chembl Id: CHEMBL1589659

PubChem CID: 24819360

Max Phase: Preclinical

Molecular Formula: C23H24ClN5O2

Molecular Weight: 437.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12

Standard InChI:  InChI=1S/C23H24ClN5O2/c24-17-7-8-20-26-21(23(31)28-11-9-15-4-1-2-5-16(15)12-28)19(29(20)13-17)14-27-10-3-6-18(27)22(25)30/h1-2,4-5,7-8,13,18H,3,6,9-12,14H2,(H2,25,30)/t18-/m0/s1

Standard InChI Key:  HPWYLAMWKCTXEA-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA1589659

   (2S)-1-[[6-chloranyl-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxamide

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: 437.93

Molecular Weight (Monoisotopic): 437.1619

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 83.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.38

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays