N-benzyl-2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-yloxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide

ID: ALA4072515

PubChem CID: 137639924

Max Phase: Preclinical

Molecular Formula: C31H24N6O4

Molecular Weight: 544.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NCc5ccccc5)ccc4[nH]3)cc2)c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C31H24N6O4/c1-20-28(37(39)40)31(36(35-20)24-10-6-3-7-11-24)41-25-15-12-22(13-16-25)29-33-26-17-14-23(18-27(26)34-29)30(38)32-19-21-8-4-2-5-9-21/h2-18H,19H2,1H3,(H,32,38)(H,33,34)

Standard InChI Key:  DZLXWPPNKYMVMV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  2  28   1  30  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4072515

   ---

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: 544.57

Molecular Weight (Monoisotopic): 544.1859

AlogP: 6.35

#Rotatable Bonds: 8

Polar Surface Area: 127.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.06

CX Basic pKa: 4.37

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -1.55

References

1. Galal SA, Abdelsamie AS, Shouman SA, Attia YM, Ali HI, Tabll A, El-Shenawy R, El Abd YS, Ali MM, Mahmoud AE, Abdel-Halim AH, Fyiad AA, Girgis AS, El-Diwani HI..  (2017)  Part I: Design, synthesis and biological evaluation of novel pyrazole-benzimidazole conjugates as checkpoint kinase 2 (Chk2) inhibitors with studying their activities alone and in combination with genotoxic drugs.,  134  [PMID:28433679] [10.1016/j.ejmech.2017.03.090]

Source

Source(1):

• Scientific Literature