(S)-1-(4-fluorophenyl)-N-(1-(2-(methylsulfonyl)pyridin-4-yl)propyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxamide

ID: ALA4464625

Chembl Id: CHEMBL4464625

PubChem CID: 59278286

Max Phase: Preclinical

Molecular Formula: C22H20FN5O3S

Molecular Weight: 453.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1

Standard InChI:  InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)/t19-/m0/s1

Standard InChI Key:  CWURGVONIKKCDS-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4464625

   1-(4-Fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid [(S)-1-(2-methanesulfonyl-pyridin-4-yl)-propyl]-amide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.50

Molecular Weight (Monoisotopic): 453.1271

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 106.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.41

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.62

References

1. Harcken C, Kuzmich D, Cook B, Mao C, Disalvo D, Razavi H, Swinamer A, Liu P, Zhang Q, Kukulka A, Skow D, Patel M, Patel M, Fletcher K, Sherry T, Joseph D, Smith D, Canfield M, Souza D, Bogdanffy M, Berg K, Brown M..  (2019)  Identification of novel azaindazole CCR1 antagonist clinical candidates.,  29  (3): [PMID:30595446] [10.1016/j.bmcl.2018.12.024]

Source

Source(1):

• Scientific Literature