2-chloro-N-(4-(5-(2-chlorobenzamido)-1H-benzo[d]imidazol-2-yl)phenyl)nicotinamide

ID: ALA384232

PubChem CID: 44416476

Max Phase: Preclinical

Molecular Formula: C26H17Cl2N5O2

Molecular Weight: 502.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)c4cccnc4Cl)cc3)nc2c1)c1ccccc1Cl

Standard InChI:  InChI=1S/C26H17Cl2N5O2/c27-20-6-2-1-4-18(20)25(34)31-17-11-12-21-22(14-17)33-24(32-21)15-7-9-16(10-8-15)30-26(35)19-5-3-13-29-23(19)28/h1-14H,(H,30,35)(H,31,34)(H,32,33)

Standard InChI Key:  YWJAPPQRDYDOGQ-UHFFFAOYSA-N

Molfile:  

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   -1.7072   -0.1602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA384232

   2-chloro-N-(4-(5-(2-chlorobenzamido)-1H-benzo[d]imidazol-2-yl)phenyl)nicotinamide

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: 502.36

Molecular Weight (Monoisotopic): 501.0759

AlogP: 6.44

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 5.14

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.62

References

1. Wolkenberg SE, Zhao Z, Kapitskaya M, Webber AL, Petrukhin K, Tang YS, Dean DC, Hartman GD, Lindsley CW..  (2006)  Identification of potent agonists of photoreceptor-specific nuclear receptor (NR2E3) and preparation of a radioligand.,  16  (19): [PMID:16879962] [10.1016/j.bmcl.2006.07.056]

Source

Source(1):

• Scientific Literature