3-Cyano-N-(1-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1H-indol-6-yl)benzamide

ID: ALA4539792

PubChem CID: 155550145

Max Phase: Preclinical

Molecular Formula: C27H28N4O2

Molecular Weight: 440.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(C(=O)Nc2ccc3ccn(C4CCN(C(=O)C5CCCC5)CC4)c3c2)c1

Standard InChI:  InChI=1S/C27H28N4O2/c28-18-19-4-3-7-22(16-19)26(32)29-23-9-8-20-10-15-31(25(20)17-23)24-11-13-30(14-12-24)27(33)21-5-1-2-6-21/h3-4,7-10,15-17,21,24H,1-2,5-6,11-14H2,(H,29,32)

Standard InChI Key:  QANQRVFTDKUQNM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.9126   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6206   -5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6140   -2.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0386   -5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0399   -6.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   43.0967   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6779   -3.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8598   -3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4606   -4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0754   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8924   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6558   -2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3800   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.3593   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
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 24 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539792

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.55

Molecular Weight (Monoisotopic): 440.2212

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.69

References

1. Tian J, Sun N, Yu M, Gu X, Xie Q, Shao L, Liu J, Liu L, Wang Y..  (2019)  Discovery of N-indanyl benzamides as potent RORγt inverse agonists.,  167  [PMID:30743096] [10.1016/j.ejmech.2019.01.082]

Source

Source(1):

• Scientific Literature