C462-0101 Screening compound: 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-8,9-dimethoxy-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one

C462-0101 Screening compound: 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-8,9-dimethoxy-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one
C462-0101 Screening compound: 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-8,9-dimethoxy-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C462-0101
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-8,9-dimethoxy-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one

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

C462-0101

Molecular Formula

C26H29N5O4S (C26 H29 N5 O4 S)

Compound Name

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-8,9-dimethoxy-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-3-one

IUPAC name

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-89-dimethoxy-5-sulfanylidene-2H3H5H6H-imidazo[12-c]quinazolin-3-one

SMILES

COc(c(OC)c1)cc(C(N23)=NC(CCC(N4CCN(Cc5ccccc5)CC4)=O)C3=O)c1NC2=S

InChI

InChI=1S/C26H29N5O4S/c1-34-21-14-18-20(15-22(21)35-2)28-26(36)31-24(18)27-19(25(31)33)8-9-23(32)30-12-10-29(11-13-30)16-17-6-4-3-5-7-17/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,28,36)/t19-/m1/s1

InChI Key

ZRWTZTDNAKHXPU-LJQANCHMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.659

Distribution Coefficient, logD

1.659

Water Solubility, LogSw

-2.85

Polar Surface Area

72.439

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

8.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

C462-0101 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 C462-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C462-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C462-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C462-0101
  • 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 C462-0101 available by request