C301-4917 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-1,3,4-oxadiazole-2-carboxamide

C301-4917 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-1,3,4-oxadiazole-2-carboxamide
C301-4917 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-1,3,4-oxadiazole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-4917
N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-1,3,4-oxadiazole-2-carboxamide

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

C301-4917

Molecular Formula

C27H24N4O4 (C27 H24 N4 O4)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{4-[(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenyl}-1,3,4-oxadiazole-2-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-5-{4-[(1234-tetrahydroisoquinolin-2-yl)methyl]phenyl}-134-oxadiazole-2-carboxamide

SMILES

O=C(c1nnc(-c2ccc(CN(CC3)Cc4c3cccc4)cc2)o1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C27H24N4O4/c32-25(28-14-19-7-10-23-24(13-19)34-17-33-23)27-30-29-26(35-27)21-8-5-18(6-9-21)15-31-12-11-20-3-1-2-4-22(20)16-31/h1-10,13H,11-12,14-17H2,(H,28,32)

InChI Key

BNPJNHSNQHBGPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14743790

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.803

Distribution Coefficient, logD

3.522

Water Solubility, LogSw

-4.09

Polar Surface Area

75.677

Acid Dissociation Constant (pKa)

13.34

Base Dissociation Constant (pKb)

7.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C301-4917 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C301-4917 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-4917?
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What is the minimum amount of C301-4917 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-4917
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-4917
  • 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 C301-4917 available by request