SID57262919

ID: ALA1602178

PubChem CID: 4801271

Max Phase: Preclinical

Molecular Formula: C19H22N4O4S

Molecular Weight: 402.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1

Standard InChI:  InChI=1S/C19H22N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)13-3-4-14-15(9-13)27-6-5-26-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22,25)

Standard InChI Key:  IMYNQLSPPTXGDJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3261   -1.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509    3.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    2.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -1.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -2.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -3.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  1 22  1  0
  2 15  1  0
  2 23  1  0
  3 18  1  0
  3 24  1  0
  4 12  2  0
  5 16  2  0
  6 10  1  0
  6 12  1  0
  6 13  1  0
  7 16  1  0
  7 21  1  0
  8  9  1  0
  8 21  2  0
  9 22  2  0
 10 17  1  0
 10 19  2  0
 11 13  1  0
 11 14  1  0
 11 16  1  0
 12 14  1  0
 15 17  2  0
 15 18  1  0
 18 20  2  0
 19 20  1  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602178

   1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-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: 402.48

Molecular Weight (Monoisotopic): 402.1362

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.95

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.83

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays