C800-0803 Screening compound: 1-acetyl-N-(2-ethylphenyl)spiro[piperidine-4,4'-pyrrolo[1,2-a][1,4]benzodiazepine]-5'(6'H)-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C800-0803
1-acetyl-N-(2-ethylphenyl)spiro[piperidine-4,4'-pyrrolo[1,2-a][1,4]benzodiazepine]-5'(6'H)-carboxamide

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

C800-0803

Molecular Formula

C₂₇H₃₀N₄O₂ (C27 H30 N4 O2)

Compound Name

1-acetyl-N-(2-ethylphenyl)spiro[piperidine-4,4'-pyrrolo[1,2-a][1,4]benzodiazepine]-5'(6'H)-carboxamide

IUPAC name

1-acetyl-N-(2-ethylphenyl)-2'8'-diazaspiro[piperidine-47'-tricyclo[8.4.0.0^{26}]tetradecane]-1'(14')3'5'10'12'-pentaene-8'-carboxamide

SMILES

CCc(cccc1)c1NC(N(C1)C(CC2)(CCN2C(C)=O)c2cccn2-c2c1cccc2)=O

InChI

InChI=1S/C27H30N4O2/c1-3-21-9-4-6-11-23(21)28-26(33)31-19-22-10-5-7-12-24(22)30-16-8-13-25(30)27(31)14-17-29(18-15-27)20(2)32/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,28,33)

InChI Key

JWBDBZYORHZBEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.268

Distribution Coefficient, logD

5.268

Water Solubility, LogSw

-5.04

Polar Surface Area

43.047

Acid Dissociation Constant (pK_a)

15.24

Base Dissociation Constant (pK_b)

2.73

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

33.30

C800-0803 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Targeted Diversity Library (40567 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

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

Targets:

GPCR

Mechanism of action:

Receptor's ligands
PPI modulators
PPI modulators
PPI modulators

Structure:

Cyclic compounds
Cyclic compounds
Mimetics

References: we are preparing a list of scientific research reports with C800-0803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0803?
Check Price and Availability of C800-0803, 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 C800-0803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C800-0803
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C800-0803

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 C800-0803 available by request