2-(3-(3-((5-Cyclobutylthiophen-2-yl)ethynyl)phenyl)-5-(2-cyclopropylethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)-thiazole-4-carboxylic Acid

ID: ALA4745150

PubChem CID: 139465422

Max Phase: Preclinical

Molecular Formula: C35H31FN4O4S3

Molecular Weight: 686.86

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CCC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F

Standard InChI: InChI=1S/C35H31FN4O4S3/c36-28-19-23(11-16-32(28)47(37,43)44)18-27-30(14-10-21-7-8-21)40(35-38-29(20-45-35)34(41)42)39-33(27)25-6-1-3-22(17-25)9-12-26-13-15-31(46-26)24-4-2-5-24/h1,3,6,11,13,15-17,19-21,24H,2,4-5,7-8,10,14,18H2,(H,41,42)(H2,37,43,44)

Standard InChI Key: DYNXSJAPVULPQJ-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

LDHA Tchem L-lactate dehydrogenase A chain (1573 Activities)

Discover Target: LDHA

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

A673 (619 Activities)

Explore this target

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

MIA PaCa-2 (5949 Activities)

Explore this target

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

LDHB Tchem L-lactate dehydrogenase B chain (463 Activities)

Discover Target: LDHB

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 686.86	Molecular Weight (Monoisotopic): 686.1491	AlogP: 7.14	#Rotatable Bonds: 10
Polar Surface Area: 128.17	Molecular Species: ACID	HBA: 8	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.17	CX Basic pKa: 1.36	CX LogP: 9.03	CX LogD: 5.68
Aromatic Rings: 5	Heavy Atoms: 47	QED Weighted: 0.15	Np Likeness Score: -1.11

References

1. Rai G,Urban DJ,Mott BT,Hu X,Yang SM,Benavides GA,Johnson MS,Squadrito GL,Brimacombe KR,Lee TD,Cheff DM,Zhu H,Henderson MJ,Pohida K,Sulikowski GA,Dranow DM,Kabir M,Shah P,Padilha E,Tao D,Fang Y,Christov PP,Kim K,Jana S,Muttil P,Anderson T,Kunda NK,Hathaway HJ,Kusewitt DF,Oshima N,Cherukuri M,Davies DR,Norenberg JP,Sklar LA,Moore WJ,Dang CV,Stott GM,Neckers L,Flint AJ,Darley-Usmar VM,Simeonov A,Waterson AG,Jadhav A,Hall MD,Maloney DJ. (2020) Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties., 63 (19.0): [PMID:32902275] [10.1021/acs.jmedchem.0c00916]

2-(3-(3-((5-Cyclobutylthiophen-2-yl)ethynyl)phenyl)-5-(2-cyclopropylethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)-thiazole-4-carboxylic Acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source