US8598217, 98

ID: ALA3660195

PubChem CID: 49784844

Max Phase: Preclinical

Molecular Formula: C25H20N4O4

Molecular Weight: 440.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2ccc(OCC(O)CO)cc2[nH]1

Standard InChI:  InChI=1S/C25H20N4O4/c30-13-17(31)14-33-18-5-6-21-23(10-18)29-25(28-21)24(32)15-7-8-27-22(9-15)20-12-26-11-16-3-1-2-4-19(16)20/h1-12,17,30-31H,13-14H2,(H,28,29)

Standard InChI Key:  JGCVUYFJASRLET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 31 32  1  0
 32 33  2  0
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 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3660195

   [6-(2,3-dihydroxypropoxy)-1H-benzimidazol-2-yl]-(2-isoquinolin-4-ylpyridin-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: 440.46

Molecular Weight (Monoisotopic): 440.1485

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 121.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 4.57

CX LogP: 2.21

CX LogD: 2.19

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.45

References

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

Source

Source(1):

• BindingDB Database