US8987314, B227

ID: ALA3677557

PubChem CID: 89967497

Max Phase: Preclinical

Molecular Formula: C26H23F3N4O7S3

Molecular Weight: 656.69

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1

Standard InChI: InChI=1S/C26H23F3N4O7S3/c27-26(28,29)40-19-8-1-15(2-9-19)14-42(36,37)22(24(35)32-11-12-43(31,38)39)25-33-20-10-7-18(13-21(20)41-25)16-3-5-17(6-4-16)23(30)34/h1-10,13,22H,11-12,14H2,(H2,30,34)(H,32,35)(H2,31,38,39)

Standard InChI Key: TWIDOJMJZMOKPF-UHFFFAOYSA-N

Molfile:

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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: 656.69	Molecular Weight (Monoisotopic): 656.0681	AlogP: 3.02	#Rotatable Bonds: 11
Polar Surface Area: 188.61	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 11	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.43	CX Basic pKa: ┄	CX LogP: 2.76	CX LogD: 2.47
Aromatic Rings: 4	Heavy Atoms: 43	QED Weighted: 0.22	Np Likeness Score: -1.41

US8987314, B227

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source