US8598217, 140

ID: ALA3660198

PubChem CID: 49785561

Max Phase: Preclinical

Molecular Formula: C28H26N8O

Molecular Weight: 490.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6[nH]ccc56)c4)nc3n2)CC1

Standard InChI:  InChI=1S/C28H26N8O/c1-35(2)19-8-11-36(12-9-19)25-6-5-23-27(33-25)34-28(32-23)26(37)17-3-4-18(14-29)21(13-17)22-15-30-16-24-20(22)7-10-31-24/h3-7,10,13,15-16,19,31H,8-9,11-12H2,1-2H3,(H,32,33,34)

Standard InChI Key:  UBZILCZVFAKCSH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3660198

   4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)benzonitrile

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: 490.57

Molecular Weight (Monoisotopic): 490.2230

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 117.59

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 9.82

CX LogP: 2.13

CX LogD: 0.95

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1.  (2013)  Imidazole derivatives and their use as modulators of cyclin dependent kinases, 

Source

Source(1):

• BindingDB Database