D622-0030 Screening compound: N~1~-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]acetamide

Chemical Structure Depiction of ChemDiv screening compound D622-0030
N~1~-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]acetamide

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

D622-0030

Molecular Formula

C₂₃H₂₂F₃N₃O₅ (C23 H22 F3 N3 O5)

Compound Name

N~1~-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl]acetamide

IUPAC name

N-[(8-methyl-34-dihydro-2H-15-benzodioxepin-7-yl)methyl]-2-[5-(trifluoromethyl)-1013-dioxa-46-diazatricyclo[7.4.0.0^{37}]trideca-1(9)257-tetraen-4-yl]acetamide

SMILES

Cc1c(CNC(Cn2c(cc3OCCOc3c3)c3nc2C(F)(F)F)=O)cc2OCCCOc2c1

InChI

InChI=1S/C23H22F3N3O5/c1-13-7-17-18(32-4-2-3-31-17)8-14(13)11-27-21(30)12-29-16-10-20-19(33-5-6-34-20)9-15(16)28-22(29)23(24,25)26/h7-10H,2-6,11-12H2,1H3,(H,27,30)

InChI Key

BMCAMMQVILUNCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27594845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.189

Distribution Coefficient, logD

2.189

Water Solubility, LogSw

-2.48

Polar Surface Area

66.616

Acid Dissociation Constant (pK_a)

13.52

Base Dissociation Constant (pK_b)

3.31

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

39.10

D622-0030 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

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

Targets:

Kinases
Others

Mechanism of action:

Epigenetic
PPI modulators
PPI modulators

Structure:

Mimetics

References: we are preparing a list of scientific research reports with D622-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D622-0030?
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What is the minimum amount of D622-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for D622-0030
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for D622-0030

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 D622-0030 available by request