C487-0401 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0401 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0401 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C487-0401
3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-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

C487-0401

Molecular Formula

C34H37N3O5 (C34 H37 N3 O5)

Compound Name

3-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-[(2H-13-benzodioxol-5-yl)methyl]-1-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-24-dioxo-1234-tetrahydroquinazoline-7-carboxamide

SMILES

CC(C)(C)c1ccc(CN(c(cc(cc2)C(NC3CCCCC3)=O)c2C(N2Cc(cc3)cc4c3OCO4)=O)C2=O)cc1

InChI

InChI=1S/C34H37N3O5/c1-34(2,3)25-13-9-22(10-14-25)19-36-28-18-24(31(38)35-26-7-5-4-6-8-26)12-15-27(28)32(39)37(33(36)40)20-23-11-16-29-30(17-23)42-21-41-29/h9-18,26H,4-8,19-21H2,1-3H3,(H,35,38)

InChI Key

KFHJBUQWHFWMOZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.253

Distribution Coefficient, logD

7.253

Water Solubility, LogSw

-5.52

Polar Surface Area

72.521

Acid Dissociation Constant (pKa)

14.71

Base Dissociation Constant (pKb)

-2.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.20

C487-0401 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 C487-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0401?
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What is the minimum amount of C487-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0401
  • 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 C487-0401 available by request