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

ID: ALA4744588

PubChem CID: 162649041

Max Phase: Preclinical

Molecular Formula: C32H26F2N4O4S3

Molecular Weight: 664.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cs1

Standard InChI:  InChI=1S/C32H26F2N4O4S3/c1-18-12-21(16-43-18)4-7-22-15-23(8-9-25(22)33)30-24(13-20-6-11-29(26(34)14-20)45(35,41)42)28(10-5-19-2-3-19)38(37-30)32-36-27(17-44-32)31(39)40/h6,8-9,11-12,14-17,19H,2-3,5,10,13H2,1H3,(H,39,40)(H2,35,41,42)

Standard InChI Key:  ZAGPASSCPKKTBO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4744588

   ---

Molecule Features

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: 664.78

Molecular Weight (Monoisotopic): 664.1084

AlogP: 6.32

#Rotatable Bonds: 9

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: 1.39

CX LogP: 8.32

CX LogD: 4.98

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.32

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]

Source

Source(1):

• Scientific Literature