D027-0044 Screening compound: 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide

D027-0044 Screening compound: 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide
D027-0044 Screening compound: 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D027-0044
2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide

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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D027-0044

Molecular Formula

C25H23N3O6 (C25 H23 N3 O6)

Compound Name

2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide

IUPAC name

2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}-N-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(C(Cc1ccccc1)N(C(C1C2C3C=CC1C3)=O)C2=O)=O

InChI

InChI=1S/C25H23N3O6/c1-34-20-10-9-17(28(32)33)13-18(20)26-23(29)19(11-14-5-3-2-4-6-14)27-24(30)21-15-7-8-16(12-15)22(21)25(27)31/h2-10,13,15-16,19,21-22H,11-12H2,1H3,(H,26,29)

InChI Key

KYMOJMFPDPPDSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07469969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.072

Distribution Coefficient, logD

2.885

Water Solubility, LogSw

-3.46

Polar Surface Area

92.667

Acid Dissociation Constant (pKa)

7.67

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

32.00

D027-0044 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D027-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D027-0044?
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What is the minimum amount of D027-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D027-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D027-0044
  • 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 D027-0044 available by request