Y040-8617 Screening compound: 3-({4-[(4-oxo-1,2,3,4-tetrahydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl}formamido)propanoic acid

Y040-8617 Screening compound: 3-({4-[(4-oxo-1,2,3,4-tetrahydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl}formamido)propanoic acid
Y040-8617 Screening compound: 3-({4-[(4-oxo-1,2,3,4-tetrahydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl}formamido)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-8617
3-({4-[(4-oxo-1,2,3,4-tetrahydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl}formamido)propanoic 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

Y040-8617

Molecular Formula

C18H24N4O4 (C18 H24 N4 O4)

Compound Name

3-({4-[(4-oxo-1,2,3,4-tetrahydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl}formamido)propanoic acid

IUPAC name

3-{[(1r4r)-4-[(4-oxo-1234-tetrahydro-123-benzotriazin-3-yl)methyl]cyclohexyl]formamido}propanoic acid

SMILES

OC(CCNC([C@H]1CC[C@H](CN2NNc(cccc3)c3C2=O)CC1)=O)=O

InChI

InChI=1S/C18H24N4O4/c23-16(24)9-10-19-17(25)13-7-5-12(6-8-13)11-22-18(26)14-3-1-2-4-15(14)20-21-22/h1-4,12-13,20-21H,5-11H2,(H,19,25)(H,23,24)

InChI Key

OCGXWNOFCVTCFH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10040890

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.681

Distribution Coefficient, logD

-2.015

Water Solubility, LogSw

-2.07

Polar Surface Area

95.236

Acid Dissociation Constant (pKa)

4.71

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

Y040-8617 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with Y040-8617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-8617?
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What is the minimum amount of Y040-8617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-8617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-8617
  • 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 Y040-8617 available by request