SID124948110

ID: ALA3392646

PubChem CID: 42323789

Max Phase: Preclinical

Molecular Formula: C23H21F2N3O3S2

Molecular Weight: 489.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)/C=C/c1cc(F)cc(F)c1)C2

Standard InChI:  InChI=1S/C23H21F2N3O3S2/c1-15-21(13-27-33(30,31)23-3-2-8-32-23)20-6-7-28(14-17(20)12-26-15)22(29)5-4-16-9-18(24)11-19(25)10-16/h2-5,8-12,27H,6-7,13-14H2,1H3/b5-4+

Standard InChI Key:  HFYIZLNHCUIIDB-SNAWJCMRSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
    2.2287    1.5957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.7724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    8.7431    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   10.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    2.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    6.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    6.0179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    4.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    3.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    5.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    5.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    8.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    7.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    8.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    8.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    9.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    9.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  1  6  2  0
  1  9  1  0
  1 18  1  0
  2 18  1  0
  2 25  1  0
  3 31  1  0
  4 32  1  0
  7 21  2  0
  8 15  1  0
  8 20  1  0
  8 21  1  0
  9 17  1  0
 10 14  1  0
 10 19  2  0
 11 12  1  0
 11 13  2  0
 11 16  1  0
 12 14  2  0
 12 17  1  0
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 13 19  1  0
 14 23  1  0
 16 20  1  0
 18 22  2  0
 21 24  1  0
 22 26  1  0
 24 28  2  0
 25 26  2  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 29 32  1  0
 30 31  2  0
 31 33  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392646

   N-[[7-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide

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: 489.57

Molecular Weight (Monoisotopic): 489.0992

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.78

CX Basic pKa: 5.20

CX LogP: 3.24

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays