SID124948514

ID: ALA2145408

PubChem CID: 45166092

Max Phase: Preclinical

Molecular Formula: C22H32N4O3

Molecular Weight: 400.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CN(CCNC(=O)c2cc(C(C)C)nn2C)Cc2cc(OC)ccc2O1

Standard InChI:  InChI=1S/C22H32N4O3/c1-6-17-14-26(13-16-11-18(28-5)7-8-21(16)29-17)10-9-23-22(27)20-12-19(15(2)3)24-25(20)4/h7-8,11-12,15,17H,6,9-10,13-14H2,1-5H3,(H,23,27)

Standard InChI Key:  HDUBMSQJVWQBRC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2714   -4.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -3.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -3.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -1.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -3.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -3.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -3.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 15  1  0
  2 17  1  0
  2 29  1  0
  3 13  2  0
  4  6  1  0
  4  8  1  0
  4 24  1  0
  5 14  1  0
  5 19  1  0
  5 22  1  0
  6 11  2  0
  7 13  1  0
  7 23  1  0
  8 12  2  0
  8 13  1  0
  9 10  1  0
  9 14  1  0
  9 16  2  0
 10 18  2  0
 11 12  1  0
 11 20  1  0
 15 19  1  0
 15 25  1  0
 16 17  1  0
 17 21  2  0
 18 21  1  0
 20 26  1  0
 20 27  1  0
 22 23  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145408

   N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-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: 400.52

Molecular Weight (Monoisotopic): 400.2474

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 68.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 2.97

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays