N-(cyclohexylmethyl)-3-(5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-indazol-5-amine

ID: ALA379108

PubChem CID: 135819983

Max Phase: Preclinical

Molecular Formula: C31H41N7

Molecular Weight: 511.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2cc1NCC1CCCCC1

Standard InChI:  InChI=1S/C31H41N7/c1-3-7-22(8-4-1)21-32-23-9-11-27-26(19-23)30(36-35-27)31-33-28-12-10-25(20-29(28)34-31)38-17-13-24(14-18-38)37-15-5-2-6-16-37/h9-12,19-20,22,24,32H,1-8,13-18,21H2,(H,33,34)(H,35,36)

Standard InChI Key:  HMKZBWZSRGIVPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  5  4  1  0
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA379108

   ---

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: 511.72

Molecular Weight (Monoisotopic): 511.3423

AlogP: 6.55

#Rotatable Bonds: 6

Polar Surface Area: 75.87

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 9.80

CX LogP: 5.32

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.21

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