SID85271463

ID: ALA2144790

Cas Number: 1042743-05-4

PubChem CID: 4843892

Max Phase: Preclinical

Molecular Formula: C20H21N3O6S

Molecular Weight: 431.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1

Standard InChI:  InChI=1S/C20H21N3O6S/c24-20(21-9-11-29-12-10-21)18-13-15-5-1-2-6-16(15)14-22(18)30(27,28)19-8-4-3-7-17(19)23(25)26/h1-8,18H,9-14H2

Standard InChI Key:  GFPOJKQCWGCMGI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.7224    0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    1.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -0.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    0.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -1.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1500   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7130   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  8  1  0
  1 12  1  0
  4 15  2  0
  5 10  1  0
  6 10  2  0
  7 29  1  0
  7 30  1  0
  8 11  1  0
  8 13  1  0
  9 15  1  0
  9 25  1  0
  9 26  1  0
 10 16  1  0
 11 15  1  0
 11 18  1  0
 12 16  1  0
 12 19  2  0
 13 14  1  0
 14 17  1  0
 14 21  2  0
 16 20  2  0
 17 18  1  0
 17 22  2  0
 19 23  1  0
 20 24  1  0
 21 27  1  0
 22 28  1  0
 23 24  2  0
 25 29  1  0
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 27 28  2  0
M  CHG  2   5  -1  10   1
M  END

Alternative Forms

1. Parent:

   

   ALA2144790

   Morpholin-4-yl-[2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

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: 431.47

Molecular Weight (Monoisotopic): 431.1151

AlogP: 1.57

#Rotatable Bonds: 4

Polar Surface Area: 110.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays