US8598217, 86

ID: ALA3660194

PubChem CID: 49785964

Max Phase: Preclinical

Molecular Formula: C28H26N6O

Molecular Weight: 462.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C28H26N6O/c1-33-10-12-34(13-11-33)18-19-6-7-24-26(14-19)32-28(31-24)27(35)20-8-9-30-25(15-20)23-17-29-16-21-4-2-3-5-22(21)23/h2-9,14-17H,10-13,18H2,1H3,(H,31,32)

Standard InChI Key:  ALOWRTMFJGVUFD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 21 22  1  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 24  1  0
 33 28  1  0
  5 34  1  0
 34 35  1  0
 35  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3660194

   (2-isoquinolin-4-ylpyridin-4-yl)-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-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: 462.56

Molecular Weight (Monoisotopic): 462.2168

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 7.68

CX LogP: 3.25

CX LogD: 2.98

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.05

References

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

Source

Source(1):

• BindingDB Database