2-(7-(benzyloxy)-1H-indazol-3-yl)-5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazole

ID: ALA379995

PubChem CID: 136038570

Max Phase: Preclinical

Molecular Formula: C31H34N6O

Molecular Weight: 506.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(COc2cccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc23)cc1

Standard InChI:  InChI=1S/C31H34N6O/c1-3-8-22(9-4-1)21-38-28-11-7-10-25-29(28)34-35-30(25)31-32-26-13-12-24(20-27(26)33-31)37-18-14-23(15-19-37)36-16-5-2-6-17-36/h1,3-4,7-13,20,23H,2,5-6,14-19,21H2,(H,32,33)(H,34,35)

Standard InChI Key:  UIKVMQIVWDEOSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.8374   -7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -6.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0
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 15 16  1  0
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  6  7  2  0
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 38 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA379995

   ---

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: 506.65

Molecular Weight (Monoisotopic): 506.2794

AlogP: 6.14

#Rotatable Bonds: 6

Polar Surface Area: 73.07

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa: 9.62

CX LogP: 4.95

CX LogD: 3.04

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.01

References

1. McBride CM, Renhowe PA, Heise C, Jansen JM, Lapointe G, Ma S, Piñeda R, Vora J, Wiesmann M, Shafer CM..  (2006)  Design and structure-activity relationship of 3-benzimidazol-2-yl-1H-indazoles as inhibitors of receptor tyrosine kinases.,  16  (13): [PMID:16603352] [10.1016/j.bmcl.2006.03.069]

Source

Source(1):

• Scientific Literature