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

ID: ALA211940

PubChem CID: 136038438

Max Phase: Preclinical

Molecular Formula: C24H27FN6

Molecular Weight: 418.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12

Standard InChI:  InChI=1S/C24H27FN6/c25-19-6-4-5-18-22(19)28-29-23(18)24-26-20-8-7-17(15-21(20)27-24)31-13-9-16(10-14-31)30-11-2-1-3-12-30/h4-8,15-16H,1-3,9-14H2,(H,26,27)(H,28,29)

Standard InChI Key:  NQEUWNINQFWRML-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.5604   -8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -7.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7611  -18.0620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
  3 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA211940

   ---

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: 418.52

Molecular Weight (Monoisotopic): 418.2281

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 63.84

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.47

CX Basic pKa: 10.07

CX LogP: 3.36

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.34

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