US8987314, B64

ID: ALA3672654

PubChem CID: 89969703

Max Phase: Preclinical

Molecular Formula: C22H26N4O8S3

Molecular Weight: 570.67

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COCCOC(=O)Nc1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1

Standard InChI: InChI=1S/C22H26N4O8S3/c1-33-10-11-34-22(28)25-16-6-3-14(4-7-16)15-5-8-17-18(13-15)35-21(26-17)19(36(2,29)30)20(27)24-9-12-37(23,31)32/h3-8,13,19H,9-12H2,1-2H3,(H,24,27)(H,25,28)(H2,23,31,32)

Standard InChI Key: OWODJORZYXWNRK-UHFFFAOYSA-N

Molfile:

     RDKit          2D

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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: 570.67	Molecular Weight (Monoisotopic): 570.0913	AlogP: 1.65	#Rotatable Bonds: 11
Polar Surface Area: 183.85	Molecular Species: NEUTRAL	HBA: 10	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.48	CX Basic pKa: ┄	CX LogP: 0.41	CX LogD: 0.14
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.29	Np Likeness Score: -1.44

US8987314, B64

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source