D443-2000 Screening compound: 3-(4-bromophenyl)-5-[5-methyl-4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]-2,1-benzoxazole
Chemical Structure Depiction of ChemDiv screening compound D443-2000
3-(4-bromophenyl)-5-[5-methyl-4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]-2,1-benzoxazole
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
D443-2000
Molecular Formula
C21H18BrN5O3 (C21 H18 BrN5 O3)
Compound Name
3-(4-bromophenyl)-5-[5-methyl-4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]-2,1-benzoxazole
IUPAC name
3-(4-bromophenyl)-5-[5-methyl-4-(morpholine-4-carbonyl)-1H-123-triazol-1-yl]-21-benzoxazole
SMILES
Cc1c(C(N2CCOCC2)=O)nnn1-c1cc2c(-c(cc3)ccc3Br)onc2cc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
468.31
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
3.535
Distribution Coefficient, logD
3.535
Water Solubility, LogSw
-3.67
Polar Surface Area
73.122
Acid Dissociation Constant (pKa)
21.73
Base Dissociation Constant (pKb)
-0.71
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
23.80
D443-2000 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Anti-Inflammatory Library (24602 compounds)
PI3K-Targeted Library (17255 compounds)
Targeted Diversity Library (40567 compounds)
New Agro Library (44492 compounds)
Included in 1.7M Stock Database
- Immune system
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Male
- Female
- Hemic and lymphatic
- Skin
- Kinases
- Agro
References: we are preparing a list of scientific research reports with D443-2000 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)