M012-0780 Screening compound: 7-[(benzyloxy)methyl]-4-(2,4-difluorobenzenesulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

Chemical Structure Depiction of ChemDiv screening compound M012-0780
7-[(benzyloxy)methyl]-4-(2,4-difluorobenzenesulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

M012-0780

Molecular Formula

C₂₃H₂₁F₂NO₄S (C23 H21 F2 NO4 S)

Compound Name

7-[(benzyloxy)methyl]-4-(2,4-difluorobenzenesulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

7-[(benzyloxy)methyl]-4-(24-difluorobenzenesulfonyl)-2345-tetrahydro-14-benzoxazepine

SMILES

O=S(c(ccc(F)c1)c1F)(N1Cc(cc(COCc2ccccc2)cc2)c2OCC1)=O

InChI

InChI=1S/C23H21F2NO4S/c24-20-7-9-23(21(25)13-20)31(27,28)26-10-11-30-22-8-6-18(12-19(22)14-26)16-29-15-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-16H2

InChI Key

ICHMYQUUMGIFBN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28120383

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.583

Distribution Coefficient, logD

4.583

Water Solubility, LogSw

-4.59

Polar Surface Area

48.056

Acid Dissociation Constant (pK_a)

25.89

Base Dissociation Constant (pK_b)

-5.87

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

21.70

M012-0780 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

PI3K-Targeted Library (17255 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Female
Congenital
Skin
Immune system
Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Male
Female
Hemic and lymphatic
Skin
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Hemic and lymphatic
Metabolic

Targets:

Kinases
Kinases
Others

Mechanism of action:

PPI modulators
PPI modulators
Epigenetic
PPI modulators

Structure:

Cyclic compounds
Mimetics

References: we are preparing a list of scientific research reports with M012-0780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M012-0780?
Check Price and Availability of M012-0780, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of M012-0780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for M012-0780
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for M012-0780

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 M012-0780 available by request