1-tert-butyl-3-(3-(5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-indazol-4-yl)urea

ID: ALA379740

PubChem CID: 136038593

Max Phase: Preclinical

Molecular Formula: C29H38N8O

Molecular Weight: 514.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)Nc1cccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c12

Standard InChI:  InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)32-22-8-7-9-23-25(22)26(35-34-23)27-30-21-11-10-20(18-24(21)31-27)37-16-12-19(13-17-37)36-14-5-4-6-15-36/h7-11,18-19H,4-6,12-17H2,1-3H3,(H,30,31)(H,34,35)(H2,32,33,38)

Standard InChI Key:  RQIXEOXMOHDTLC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.8876  -17.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1706  -19.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 31  1  0
  1  2  1  0
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 14 15  2  0
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  5  4  1  0
 32 34  1  0
 15 16  1  0
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  7  8  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA379740

   ---

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: 514.68

Molecular Weight (Monoisotopic): 514.3169

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 104.97

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.88

CX Basic pKa: 9.78

CX LogP: 3.89

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.47

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