3-Cyano-N-(3-(8-(2-cyclobutylacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1H-inden-5-yl)benzamide

ID: ALA4476207

PubChem CID: 155538359

Max Phase: Preclinical

Molecular Formula: C29H32N4O2

Molecular Weight: 468.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)CC2CCC2)CC3)c1

Standard InChI:  InChI=1S/C29H32N4O2/c30-16-20-5-2-6-22(13-20)29(35)31-23-9-7-21-8-12-27(26(21)15-23)32-17-24-10-11-25(18-32)33(24)28(34)14-19-3-1-4-19/h2,5-7,9,13,15,19,24-25,27H,1,3-4,8,10-12,14,17-18H2,(H,31,35)

Standard InChI Key:  OZGPLVITFNLGIH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.3441  -12.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429  -13.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510  -13.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606  -13.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578  -12.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492  -11.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467  -11.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443  -10.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690  -13.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703  -14.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760  -13.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844  -13.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810  -14.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886  -14.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846  -13.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927  -13.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997  -14.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803  -14.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558  -14.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690  -13.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140  -12.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323  -12.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270  -11.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082  -11.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902  -11.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910  -11.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057  -10.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3228  -10.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -9.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763  -11.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202  -12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -9.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046   -9.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807   -8.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948   -8.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  3  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 17  2  0
 16 15  2  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 23  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476207

   ---

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: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 4.66

#Rotatable Bonds: 5

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: 7.34

CX LogP: 4.42

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.69

Np Likeness Score: -1.07

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