US8598217, 163

ID: ALA3660199

PubChem CID: 66599420

Max Phase: Preclinical

Molecular Formula: C26H23N7O

Molecular Weight: 449.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1

Standard InChI:  InChI=1S/C26H23N7O/c34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33/h1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32)

Standard InChI Key:  ZORNFEJUOXUUQB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 29 30  1  0
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 31 32  1  0
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 33 34  1  0
 34 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3660199

   (5-[1,4]diazepan-1-yl-3H-imidazo[4,5-b]pyridine-2-yl)-(2-isoquinolin-4-yl-pyridin-4-yl)-methanone

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: 449.52

Molecular Weight (Monoisotopic): 449.1964

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 99.69

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.67

CX Basic pKa: 9.64

CX LogP: 2.01

CX LogD: 0.90

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.93

References

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

Source

Source(1):

• BindingDB Database