N-(3-(cis-3,5-Dimethylpiperidin-1-yl)propyl)-1-((5-methyl-2-(o-tolyl)oxazol-4-yl)-methyl)piperidine-4-carboxamide

ID: ALA4103240

PubChem CID: 72193885

Max Phase: Preclinical

Molecular Formula: C28H42N4O2

Molecular Weight: 466.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1

Standard InChI:  InChI=1S/C28H42N4O2/c1-20-16-21(2)18-32(17-20)13-7-12-29-27(33)24-10-14-31(15-11-24)19-26-23(4)34-28(30-26)25-9-6-5-8-22(25)3/h5-6,8-9,20-21,24H,7,10-19H2,1-4H3,(H,29,33)/t20-,21+

Standard InChI Key:  MRHJNIMUABLZHR-OYRHEFFESA-N

Molfile:  

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   16.0867   -7.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0867   -6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4103240

   N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]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: 466.67

Molecular Weight (Monoisotopic): 466.3308

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 61.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 3.82

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -1.70

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