C620-0445 Screening compound: 3-{4-[2-(4-chlorophenoxy)ethyl]piperazino}-5-[(2-furylmethyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one

C620-0445 Screening compound: 3-{4-[2-(4-chlorophenoxy)ethyl]piperazino}-5-[(2-furylmethyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one
C620-0445 Screening compound: 3-{4-[2-(4-chlorophenoxy)ethyl]piperazino}-5-[(2-furylmethyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C620-0445
3-{4-[2-(4-chlorophenoxy)ethyl]piperazino}-5-[(2-furylmethyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one

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

C620-0445

Molecular Formula

C31H27ClN4O4 (C31 H27 ClN4 O4)

Compound Name

3-{4-[2-(4-chlorophenoxy)ethyl]piperazino}-5-[(2-furylmethyl)amino]-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

12-{4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl}-10-{[(furan-2-yl)methyl]amino}-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)2(7)3591113-heptaen-8-one

SMILES

O=C(c(cccc1)c1-c1c2c(c(N3CCN(CCOc(cc4)ccc4Cl)CC3)c3)no1)c2c3NCc1ccco1

InChI

InChI=1S/C31H27ClN4O4/c32-20-7-9-21(10-8-20)39-17-15-35-11-13-36(14-12-35)26-18-25(33-19-22-4-3-16-38-22)27-28-29(26)34-40-31(28)24-6-2-1-5-23(24)30(27)37/h1-10,16,18,33H,11-15,17,19H2

InChI Key

GRWLXRSKZDDDIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14777940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.922

Distribution Coefficient, logD

6.900

Water Solubility, LogSw

-6.67

Polar Surface Area

66.554

Acid Dissociation Constant (pKa)

17.24

Base Dissociation Constant (pKb)

6.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.60

C620-0445 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C620-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C620-0445?
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What is the minimum amount of C620-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C620-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C620-0445
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C620-0445 available by request