SID103904310

ID: ALA2005631

PubChem CID: 49830357

Max Phase: Preclinical

Molecular Formula: C23H20FN5O2S

Molecular Weight: 449.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12

Standard InChI:  InChI=1S/C23H20FN5O2S/c1-12-3-8-17(24)18(9-12)29-23(31)28-14-6-4-13(5-7-14)16-11-32-20-15(22(30)26-2)10-27-21(25)19(16)20/h3-11H,1-2H3,(H2,25,27)(H,26,30)(H2,28,29,31)

Standard InChI Key:  ULHGAQSVFPOUDY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.1435    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -3.3376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -3.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -2.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -5.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2 26  1  0
  3 18  2  0
  4 25  2  0
  5 14  2  0
  5 17  1  0
  6 14  1  0
  7 18  1  0
  7 30  1  0
  8 21  1  0
  8 25  1  0
  9 24  1  0
  9 25  1  0
 10 11  2  0
 10 12  1  0
 10 14  1  0
 11 13  1  0
 12 15  1  0
 12 16  2  0
 13 17  2  0
 13 18  1  0
 15 19  2  0
 15 20  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
 24 26  1  0
 24 27  2  0
 26 29  2  0
 27 28  1  0
 28 31  2  0
 28 32  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005631

   4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-N-methylthieno[3,2-c]pyridine-7-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: 449.51

Molecular Weight (Monoisotopic): 449.1322

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 109.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.40

CX Basic pKa: 4.14

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays