N-(3-(cis-3,5-Dimethylpiperidin-1-yl)propyl)-1-((2-(2-chloro-6-methylphenyl)-5-methyloxazol-4-yl)methyl)piperidine-4-carboxamide

ID: ALA4066784

PubChem CID: 70789640

Max Phase: Preclinical

Molecular Formula: C28H41ClN4O2

Molecular Weight: 501.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cl)c1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1

Standard InChI:  InChI=1S/C28H41ClN4O2/c1-19-15-20(2)17-33(16-19)12-6-11-30-27(34)23-9-13-32(14-10-23)18-25-22(4)35-28(31-25)26-21(3)7-5-8-24(26)29/h5,7-8,19-20,23H,6,9-18H2,1-4H3,(H,30,34)/t19-,20+

Standard InChI Key:  SHKOYYABTMCHBH-BGYRXZFFSA-N

Molfile:  

     RDKit          2D

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   13.0399   -7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3944   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088  -10.0074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8721   -9.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5771   -9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2862   -9.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9911   -9.1308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9911   -8.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4093   -8.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4093   -9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -9.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1184   -9.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  1 10  1  0
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 32 34  1  6
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 27 28  1  0
  9 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4066784

   1-[[2-(2-chloro-6-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

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: 501.12

Molecular Weight (Monoisotopic): 500.2918

AlogP: 5.31

#Rotatable Bonds: 8

Polar Surface Area: 61.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 4.43

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.69

References

1. He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, Aubé J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ..  (2017)  Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle.,  60  (14): [PMID:28636348] [10.1021/acs.jmedchem.7b00561]

Source

Source(1):

• Scientific Literature