US8987314, B87

ID: ALA3677433

PubChem CID: 89962259

Max Phase: Preclinical

Molecular Formula: C18H20N4O6S3

Molecular Weight: 484.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1

Standard InChI: InChI=1S/C18H20N4O6S3/c1-28-15-6-4-12(10-21-15)11-3-5-14-13(9-11)22-18(29-14)16(30(2,24)25)17(23)20-7-8-31(19,26)27/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,23)(H2,19,26,27)

Standard InChI Key: PLJGPKMVSCCOHP-UHFFFAOYSA-N

Molfile:

     RDKit          2D

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    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8532   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1026   -2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6034   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3519   -3.9119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5519   -3.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9499   -4.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7501   -4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    1.2937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601    1.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636    2.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637    2.3351    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  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
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 14 15  2  0
 15 16  1  0
 16 12  1  0
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 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 18 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
M  END

Associated Targets(Human)

LIPG Tchem Endothelial lipase (1021 Activities)

Discover Target: LIPG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LIPC Tchem Hepatic lipase (436 Activities)

Discover Target: LIPC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 484.58	Molecular Weight (Monoisotopic): 484.0545	AlogP: 0.86	#Rotatable Bonds: 8
Polar Surface Area: 158.41	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 10	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.48	CX Basic pKa: 2.47	CX LogP: -0.18	CX LogD: -0.45
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.48	Np Likeness Score: -1.68

US8987314, B87

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source