4-(dimethylamino)-N-methylsulfonyl-butanamide

ID: ALA5288410

Max Phase: Preclinical

Molecular Formula: C7H16N2O3S

Molecular Weight: 208.28

Names and Identifiers

Canonical SMILES:  CN(C)CCCC(=O)NS(C)(=O)=O

Standard InChI:  InChI=1S/C7H16N2O3S/c1-9(2)6-4-5-7(10)8-13(3,11)12/h4-6H2,1-3H3,(H,8,10)

Standard InChI Key:  OVWYDZMAUPGXDT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.4292   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  2  0
  4 10  2  0
  1 11  1  0
 11 12  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288410

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 208.28

Molecular Weight (Monoisotopic): 208.0882

AlogP: -0.60

#Rotatable Bonds: 5

Polar Surface Area: 66.48

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: 9.66

CX LogP: -2.47

CX LogD: -2.47

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -1.07

References

1. Zhuang Z, Li M, Tanner ME..  (2022)  A guanidinium group is an effective mimic of the tertiary carbocation formed by isopentenyl diphosphate isomerase.,  75  [PMID:36064124] [10.1016/j.bmcl.2022.128971]

Source

Source(1):

• Scientific Literature