C464-0841 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanamide

C464-0841 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanamide
C464-0841 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C464-0841
N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanamide

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

C464-0841

Molecular Formula

C25H31N3O6S (C25 H31 N3 O6 S)

Compound Name

N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanamide

IUPAC name

N-[(23-dihydro-14-benzodioxin-2-yl)methyl]-3-methyl-2-(1-propanoyl-23-dihydro-1H-indole-5-sulfonamido)butanamide

SMILES

CCC(N(CC1)c(cc2)c1cc2S(NC(C(C)C)C(NCC1Oc(cccc2)c2OC1)=O)(=O)=O)=O

InChI

InChI=1S/C25H31N3O6S/c1-4-23(29)28-12-11-17-13-19(9-10-20(17)28)35(31,32)27-24(16(2)3)25(30)26-14-18-15-33-21-7-5-6-8-22(21)34-18/h5-10,13,16,18,24,27H,4,11-12,14-15H2,1-3H3,(H,26,30)

InChI Key

DQXCSJWRDGDFBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14760170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.078

Distribution Coefficient, logD

3.078

Water Solubility, LogSw

-3.57

Polar Surface Area

97.350

Acid Dissociation Constant (pKa)

10.62

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

C464-0841 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C464-0841 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C464-0841?
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What is the minimum amount of C464-0841 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C464-0841
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C464-0841
  • 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 C464-0841 available by request