C090-0554 Screening compound: 3-({6-oxo-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid
Chemical Structure Depiction of ChemDiv screening compound C090-0554
3-({6-oxo-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)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
C090-0554
Molecular Formula
C31H32N4O7 (C31 H32 N4 O7)
Compound Name
3-({6-oxo-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid
IUPAC name
3-[(8-oxo-12-{4-[(234-trimethoxyphenyl)methyl]piperazin-1-yl}-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-10-yl)amino]propanoic acid
SMILES
COc(ccc(CN(CC1)CCN1c(c1noc(-c2c3cccc2)c11)cc(NCCC(O)=O)c1C3=O)c1OC)c1OC
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
HCl
Molecular Weight
572.62
Hydrogen Bond Acceptors Count
11.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
10.00
Number of Nitrogen and Oxygen Atoms
11
Partition Coefficient, logP
3.990
Distribution Coefficient, logD
3.990
Water Solubility, LogSw
-4.36
Polar Surface Area
102.971
Acid Dissociation Constant (pKa)
4.73
Base Dissociation Constant (pKb)
7.68
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
32.30
C090-0554 in Drug Discovery
Included in Screening Libraries
MCL1 Targeted Library (12200 compounds)
Included in 1.7M Stock Database
- Digestive system
- Respiratory tract
- Male
- Female
- Hemic and lymphatic
References: we are preparing a list of scientific research reports with C090-0554 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)