Y042-7847 Screening compound: (2S)-2-({[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]carbonyl}amino)-3-phenylpropanoic acid

Y042-7847 Screening compound: (2S)-2-({[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]carbonyl}amino)-3-phenylpropanoic acid
Y042-7847 Screening compound: (2S)-2-({[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]carbonyl}amino)-3-phenylpropanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-7847
(2S)-2-({[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]carbonyl}amino)-3-phenylpropanoic acid

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

Y042-7847

Molecular Formula

C21H23N3O4 (C21 H23 N3 O4)

Compound Name

(2S)-2-({[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]carbonyl}amino)-3-phenylpropanoic acid

IUPAC name

(2S)-2-{[(1S9R)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-diene-11-carbonyl]amino}-3-phenylpropanoic acid

SMILES

OC([C@H](Cc1ccccc1)NC(N(C[C@H](C1)CN23)C[C@H]1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C21H23N3O4/c25-19-8-4-7-18-16-9-15(12-24(18)19)11-23(13-16)21(28)22-17(20(26)27)10-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2,(H,22,28)(H,26,27)/t15-,16+,17+/m1/s1

InChI Key

IZAYJNCKDMBXTP-IKGGRYGDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.598

Distribution Coefficient, logD

-1.646

Water Solubility, LogSw

-1.62

Polar Surface Area

70.767

Acid Dissociation Constant (pKa)

4.16

Base Dissociation Constant (pKb)

-1.06

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.10

Y042-7847 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 Y042-7847 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-7847?
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What is the minimum amount of Y042-7847 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-7847
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-7847
  • 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 Y042-7847 available by request