US8987314, B63

ID: ALA3672653

PubChem CID: 89969715

Max Phase: Preclinical

Molecular Formula: C20H23N3O6S3

Molecular Weight: 497.62

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COCc1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1

Standard InChI: InChI=1S/C20H23N3O6S3/c1-29-12-13-3-5-14(6-4-13)15-7-8-16-17(11-15)30-20(23-16)18(31(2,25)26)19(24)22-9-10-32(21,27)28/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,24)(H2,21,27,28)

Standard InChI Key: LRHPOJWPSLDDRC-UHFFFAOYSA-N

Molfile:

     RDKit          2D

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    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
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    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6034   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0
M  END

Associated Targets(Human)

LIPC Tchem Hepatic lipase (436 Activities)

Discover Target: LIPC

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

LIPG Tchem Endothelial lipase (1021 Activities)

Discover Target: LIPG

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: 497.62	Molecular Weight (Monoisotopic): 497.0749	AlogP: 1.60	#Rotatable Bonds: 9
Polar Surface Area: 145.52	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.48	CX Basic pKa: ┄	CX LogP: 0.47	CX LogD: 0.21
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.46	Np Likeness Score: -1.29

US8987314, B63

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source