SID26670200

ID: ALA1426692

PubChem CID: 3327739

Max Phase: Preclinical

Molecular Formula: C16H18N6O2S

Molecular Weight: 358.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12

Standard InChI:  InChI=1S/C16H18N6O2S/c17-7-10-9-6-11(25-8-12(23)24)20-14(18)13(9)15(19)21-16(10)22-4-2-1-3-5-22/h6H,1-5,8H2,(H2,18,20)(H2,19,21)(H,23,24)

Standard InChI Key:  BGYDUWHYSPAIGF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4323   -0.3670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -0.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -2.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -2.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    1.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  1 23  1  0
  2 25  2  0
  3 25  1  0
  4 13  2  0
  4 14  1  0
  5 13  1  0
  5 19  1  0
  5 20  1  0
  6 15  2  0
  6 17  1  0
  7 14  1  0
  8 15  1  0
  9 18  3  0
 10 11  1  0
 10 12  2  0
 10 16  1  0
 11 14  2  0
 11 15  1  0
 12 13  1  0
 12 18  1  0
 16 17  2  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1426692

   2-[(1,8-Diamino-5-cyano-6-piperidin-1-yl-2,7-naphthyridin-3-yl)sulfanyl]acetic acid

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: 358.43

Molecular Weight (Monoisotopic): 358.1212

AlogP: 1.83

#Rotatable Bonds: 4

Polar Surface Area: 142.15

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.50

CX Basic pKa: 3.25

CX LogP: 1.17

CX LogD: -1.63

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays