SID103075516

ID: ALA2362739

PubChem CID: 49790558

Max Phase: Preclinical

Molecular Formula: C18H25N3O2S

Molecular Weight: 347.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNC(=O)C1(C)CCCCCN1C(=O)c1cc(C#N)cs1

Standard InChI:  InChI=1S/C18H25N3O2S/c1-13(2)11-20-17(23)18(3)7-5-4-6-8-21(18)16(22)15-9-14(10-19)12-24-15/h9,12-13H,4-8,11H2,1-3H3,(H,20,23)

Standard InChI Key:  AGXWNWGWVTZXGN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.5143   -2.2953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    1.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -5.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 17  1  0
  2  8  2  0
  3  9  2  0
  4  7  1  0
  4  8  1  0
  4 12  1  0
  5  9  1  0
  5 20  1  0
  6 21  3  0
  7  9  1  0
  7 11  1  0
  7 13  1  0
  8 10  1  0
 10 14  2  0
 11 16  1  0
 12 18  1  0
 14 15  1  0
 15 17  2  0
 15 21  1  0
 16 19  1  0
 18 19  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362739

   1-(4-cyanothiophene-2-carbonyl)-2-methyl-N-(2-methylpropyl)azepane-2-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: 347.48

Molecular Weight (Monoisotopic): 347.1667

AlogP: 3.17

#Rotatable Bonds: 4

Polar Surface Area: 73.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -0.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays