Y043-5795 Screening compound: (3S)-6,7-dimethoxy-2-[3-(1-naphthyl)-3-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

Y043-5795 Screening compound: (3S)-6,7-dimethoxy-2-[3-(1-naphthyl)-3-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
Y043-5795 Screening compound: (3S)-6,7-dimethoxy-2-[3-(1-naphthyl)-3-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y043-5795
(3S)-6,7-dimethoxy-2-[3-(1-naphthyl)-3-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

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

Y043-5795

Molecular Formula

C29H29N3O4 (C29 H29 N3 O4)

Compound Name

(3S)-6,7-dimethoxy-2-[3-(1-naphthyl)-3-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

IUPAC name

(3S)-67-dimethoxy-2-[3-(naphthalen-1-yl)-3-(1H-pyrrol-1-yl)propanoyl]-1234-tetrahydroisoquinoline-3-carboxamide

SMILES

COc1cc(CC(C(N)=O)N(C2)C(CC(c3cccc4ccccc34)n3cccc3)=O)c2cc1OC

InChI

InChI=1S/C29H29N3O4/c1-35-26-15-20-14-25(29(30)34)32(18-21(20)16-27(26)36-2)28(33)17-24(31-12-5-6-13-31)23-11-7-9-19-8-3-4-10-22(19)23/h3-13,15-16,24-25H,14,17-18H2,1-2H3,(H2,30,34)/t24?,25-/m0/s1

InChI Key

NEQDRRWRDDBTKO-BBMPLOMVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.749

Distribution Coefficient, logD

3.749

Water Solubility, LogSw

-4.08

Polar Surface Area

68.286

Acid Dissociation Constant (pKa)

14.53

Base Dissociation Constant (pKb)

3.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.14

Y043-5795 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with Y043-5795 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y043-5795?
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What is the minimum amount of Y043-5795 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y043-5795
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y043-5795
  • 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 Y043-5795 available by request