N-(2-methyl-3-(4-(4-(morpholine-4-carbonyl)phenylamino)-1H-imidazo[4,5-c]pyridin-6-yl)phenyl)nicotinamide

ID: ALA4879055

PubChem CID: 164626260

Max Phase: Preclinical

Molecular Formula: C30H27N7O3

Molecular Weight: 533.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)c2cccnc2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1

Standard InChI:  InChI=1S/C30H27N7O3/c1-19-23(5-2-6-24(19)36-29(38)21-4-3-11-31-17-21)25-16-26-27(33-18-32-26)28(35-25)34-22-9-7-20(8-10-22)30(39)37-12-14-40-15-13-37/h2-11,16-18H,12-15H2,1H3,(H,32,33)(H,34,35)(H,36,38)

Standard InChI Key:  WLFXHPGDCRVXQY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879055

   ---

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: 533.59

Molecular Weight (Monoisotopic): 533.2175

AlogP: 4.80

#Rotatable Bonds: 6

Polar Surface Area: 125.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.98

CX Basic pKa: 6.07

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.56

References

1. Krajčovičová S, Jorda R, Vanda D, Soural M, Kryštof V..  (2021)  1,4,6-Trisubstituted imidazo[4,5-c]pyridines as inhibitors of Bruton's tyrosine kinase.,  211  [PMID:33340912] [10.1016/j.ejmech.2020.113094]

Source

Source(1):

• Scientific Literature