3-Cyano-N-(1-(8-(cyclobutanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1H-inden-4-yl)benzamide

ID: ALA4475299

PubChem CID: 155537342

Max Phase: Preclinical

Molecular Formula: C28H30N4O2

Molecular Weight: 454.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(C(=O)Nc2cccc3c2CCC3N2CC3CCC(C2)N3C(=O)C2CCC2)c1

Standard InChI:  InChI=1S/C28H30N4O2/c29-15-18-4-1-7-20(14-18)27(33)30-25-9-3-8-24-23(25)12-13-26(24)31-16-21-10-11-22(17-31)32(21)28(34)19-5-2-6-19/h1,3-4,7-9,14,19,21-22,26H,2,5-6,10-13,16-17H2,(H,30,33)

Standard InChI Key:  JHTKYRZXJIYYLC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.0484  -20.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4686  -20.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0534  -21.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3 21  1  0
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 19 32  1  0
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 33 34  1  0
 34 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475299

   ---

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: 454.57

Molecular Weight (Monoisotopic): 454.2369

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 76.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.29

CX LogP: 4.23

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.75

Np Likeness Score: -1.13

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