D413-0091 Screening compound: 3-{[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid
Chemical Structure Depiction of ChemDiv screening compound D413-0091
3-{[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid
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
D413-0091
Molecular Formula
C22H20ClN5O4 (C22 H20 ClN5 O4)
Compound Name
3-{[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamoyl}propanoic acid
IUPAC name
3-{[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4H7H-[124]triazolo[15-a]pyrimidin-2-yl]carbamoyl}propanoic acid
SMILES
COc1ccc(C2n3nc(NC(CCC(O)=O)=O)nc3NC(c(cc3)ccc3Cl)=C2)cc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
453.88
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
3.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
3.351
Distribution Coefficient, logD
0.401
Water Solubility, LogSw
-4.12
Polar Surface Area
97.870
Acid Dissociation Constant (pKa)
4.45
Base Dissociation Constant (pKb)
-2.68
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
18.20
D413-0091 in Drug Discovery
Included in Screening Libraries
3D-Biodiversity Library (27607 compounds)
Anti-infective Library (19449 compounds)
Anticancer Library (62698 compounds)
Antiviral HBV Library (10007 compounds)
Antiviral Library (67538 compounds)
Eccentric PPI Library (11937 compounds)
Protein-Protein Interaction Library (218420 compounds)
Selective Target Activity Profiling Library (14702 compounds)
Therapeutical Diversity Annotated Library (7563 compounds)
Adenosine Receptors Targeted Library (19896 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)
Included in 1.7M Stock Database
- 3D
- Cyclic compounds
- Infections
- Immune system
- animal
- Cancer
- Antiviral
- Infections
- Immune system
- Antiviral
- Infections
- Immune system
- Cancer
- Digestive system
- Respiratory tract
- Nervous system
- Eye
- Cardiovascular
- PPI modulators
- PPI modulators
- Receptor's ligands
- GPCR
References: we are preparing a list of scientific research reports with D413-0091 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)