C071-0553 Screening compound: methyl 4-carbamoyl-5-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2-carboxylate
Chemical Structure Depiction of ChemDiv screening compound C071-0553
methyl 4-carbamoyl-5-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2-carboxylate
Available from 1 mg
Formats:
- Glass Vials (4ml Glass Vials VWR #97047-678)
- 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)
Shiptime: 1 week worldwide delivery in most cases
Compound Identifiers
ChemDiv Compound ID
C071-0553
Molecular Formula
C25H25F3N4O8S2 (C25 H25 F3 N4 O8 S2)
Compound Name
methyl 4-carbamoyl-5-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2-carboxylate
IUPAC name
methyl 4-carbamoyl-5-(4-{[4-(34-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2-carboxylate
SMILES
Cc1c(C(OC)=O)sc(NC(CCCS(c2nc(-c(cc3)cc(OC)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)c1C(N)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
630.62
Hydrogen Bond Acceptors Count
15.00
Hydrogen Bond Donors Count
3.00
Rotatable Bond Count
14.00
Number of Nitrogen and Oxygen Atoms
12
Partition Coefficient, logP
1.575
Distribution Coefficient, logD
0.633
Water Solubility, LogSw
-2.57
Polar Surface Area
140.290
Acid Dissociation Constant (pKa)
6.51
Base Dissociation Constant (pKb)
-2.62
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
32.00
C071-0553 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
?ysteine Targeted Covalent Library (39471 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with C071-0553 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)