3076-0498 Screening compound: 2-bromo-N~1~-{(Z)-2-[4-(dimethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

3076-0498 Screening compound: 2-bromo-N~1~-{(Z)-2-[4-(dimethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide
3076-0498 Screening compound: 2-bromo-N~1~-{(Z)-2-[4-(dimethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3076-0498
2-bromo-N~1~-{(Z)-2-[4-(dimethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3076-0498

Molecular Formula

C29H29BrN4O3 (C29 H29 BrN4 O3)

Compound Name

2-bromo-N~1~-{(Z)-2-[4-(dimethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

IUPAC name

2-bromo-N-[(1Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}prop-1-en-2-yl]benzamide

SMILES

CN(C)c1ccc(/C=C(/C(N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)\NC(c(cccc2)c2Br)=O)cc1

InChI

InChI=1S/C29H29BrN4O3/c1-32(2)22-12-10-19(11-13-22)15-25(31-28(36)23-6-3-4-7-24(23)30)29(37)33-16-20-14-21(18-33)26-8-5-9-27(35)34(26)17-20/h3-13,15,20-21H,14,16-18H2,1-2H3,(H,31,36)

InChI Key

MPKFPYYFFKYHDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02041709

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.269

Distribution Coefficient, logD

1.540

Water Solubility, LogSw

-4.42

Polar Surface Area

57.315

Acid Dissociation Constant (pKa)

26.02

Base Dissociation Constant (pKb)

5.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

3076-0498 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3076-0498 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3076-0498 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3076-0498
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3076-0498
  • 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 3076-0498 available by request