K781-1792 Screening compound: N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-4-(tert-butyl)benzamide

Chemical Structure Depiction of ChemDiv screening compound K781-1792
N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-4-(tert-butyl)benzamide

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

K781-1792

Molecular Formula

C₄₁H₄₆N₄O₃ (C41 H46 N4 O3)

Compound Name

N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-4-(tert-butyl)benzamide

IUPAC name

N-[5-(4-benzylpiperidine-1-carbonyl)-2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}phenyl]-4-tert-butylbenzamide

SMILES

CC(C)(C)c(cc1)ccc1C(Nc(cc(cc1)C(N2CCC(Cc3ccccc3)CC2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C41H46N4O3/c1-41(2,3)34-15-12-31(13-16-34)39(47)42-35-24-32(40(48)43-20-18-29(19-21-43)22-28-8-5-4-6-9-28)14-17-37(35)44-25-30-23-33(27-44)36-10-7-11-38(46)45(36)26-30/h4-17,24,29-30,33H,18-23,25-27H2,1-3H3,(H,42,47)

InChI Key

CSDJFRTYJXGQGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

8.005

Distribution Coefficient, logD

7.957

Water Solubility, LogSw

-5.68

Polar Surface Area

57.859

Acid Dissociation Constant (pK_a)

8.33

Base Dissociation Constant (pK_b)

-0.11

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

39.00

K781-1792 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cardiovascular
Metabolic
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Mechanism of action:

PPI modulators
PPI modulators

Structure:

Cyclic compounds
Cyclic compounds

Targets:

Phosphatases

References: we are preparing a list of scientific research reports with K781-1792 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1792?
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What is the minimum amount of K781-1792 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K781-1792
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K781-1792

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 K781-1792 available by request