K623-0590 Screening compound: N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-thiophenecarboxamide

Chemical Structure Depiction of ChemDiv screening compound K623-0590
N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-thiophenecarboxamide

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K623-0590

Molecular Formula

C₃₁H₂₈N₄O₅S (C31 H28 N4 O5 S)

Compound Name

N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-thiophenecarboxamide

IUPAC name

N-{5-[(23-dihydro-14-benzodioxin-6-yl)carbamoyl]-2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}phenyl}thiophene-2-carboxamide

SMILES

O=C(c1cccs1)Nc(cc(cc1)C(Nc(cc2)cc3c2OCCO3)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O

InChI

InChI=1S/C31H28N4O5S/c36-29-5-1-3-24-21-13-19(17-35(24)29)16-34(18-21)25-8-6-20(14-23(25)33-31(38)28-4-2-12-41-28)30(37)32-22-7-9-26-27(15-22)40-11-10-39-26/h1-9,12,14-15,19,21H,10-11,13,16-18H2,(H,32,37)(H,33,38)

InChI Key

WNDHKYFUQNLSSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02657132

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.128

Distribution Coefficient, logD

4.024

Water Solubility, LogSw

-4.42

Polar Surface Area

81.415

Acid Dissociation Constant (pK_a)

7.97

Base Dissociation Constant (pK_b)

-0.10

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

25.81

K623-0590 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
Endocrine
Cancer
Digestive system
Male
Female
Hemic and lymphatic

Targets:

GPCR
Kinases

Mechanism of action:

Receptor's ligands
PPI modulators
PPI modulators

Structure:

Cyclic compounds
Cyclic compounds

References: we are preparing a list of scientific research reports with K623-0590 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K623-0590?
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What is the minimum amount of K623-0590 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K623-0590
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for K623-0590

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 K623-0590 available by request