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

ID: ALA214562

PubChem CID: 44416406

Max Phase: Preclinical

Molecular Formula: C30H23ClN4O2

Molecular Weight: 506.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2nc3cc(NC(=O)C4(c5ccccc5)CC4)ccc3[nH]2)cc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C30H23ClN4O2/c31-24-9-5-4-8-23(24)28(36)32-21-12-10-19(11-13-21)27-34-25-15-14-22(18-26(25)35-27)33-29(37)30(16-17-30)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,32,36)(H,33,37)(H,34,35)

Standard InChI Key:  LOHXCMOSJQRMDT-UHFFFAOYSA-N

Molfile:  

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   19.9241  -14.8887    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:

   

   ALA214562

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

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: 506.99

Molecular Weight (Monoisotopic): 506.1510

AlogP: 6.81

#Rotatable Bonds: 6

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 5.15

CX LogP: 6.69

CX LogD: 6.69

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.48

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