SID843730

ID: ALA1604542

PubChem CID: 646032

Max Phase: Preclinical

Molecular Formula: C20H22N4O3S

Molecular Weight: 398.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1

Standard InChI:  InChI=1S/C20H22N4O3S/c25-18(27-16-5-2-1-3-6-16)14-28-20-23-22-19(15-8-10-21-11-9-15)24(20)13-17-7-4-12-26-17/h4,7-12,16H,1-3,5-6,13-14H2

Standard InChI Key:  XPSXRXAKIKKDNB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6999   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -2.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -4.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -4.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 16  1  0
  2 13  1  0
  2 21  1  0
  3 20  1  0
  3 23  1  0
  4 20  2  0
  5  9  1  0
  5 10  1  0
  5 12  1  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  8 18  2  0
  8 19  1  0
  9 11  1  0
 11 14  2  0
 11 15  1  0
 12 13  1  0
 13 17  2  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 22  1  0
 21 22  2  0
 23 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604542

   (4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester

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: 398.49

Molecular Weight (Monoisotopic): 398.1413

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.79

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays