C785-1123 Screening compound: 5-methyl-7-(1-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}propyl)thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

C785-1123 Screening compound: 5-methyl-7-(1-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}propyl)thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
C785-1123 Screening compound: 5-methyl-7-(1-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}propyl)thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C785-1123
5-methyl-7-(1-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}propyl)thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-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

C785-1123

Molecular Formula

C25H29N5O2S (C25 H29 N5 O2 S)

Compound Name

5-methyl-7-(1-{[3-methyl-4-(3-methylphenyl)piperazino]carbonyl}propyl)thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

IUPAC name

12-methyl-10-{1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl}-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-9-one

SMILES

CCC(C(N(CC1)CC(C)N1c1cc(C)ccc1)=O)N(C1=O)N=C(C)n2c1cc1c2ccs1

InChI

InChI=1S/C25H29N5O2S/c1-5-20(30-25(32)22-14-23-21(9-12-33-23)29(22)18(4)26-30)24(31)27-10-11-28(17(3)15-27)19-8-6-7-16(2)13-19/h6-9,12-14,17,20H,5,10-11,15H2,1-4H3

InChI Key

GAUAWZKWJGCQES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794414

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.497

Distribution Coefficient, logD

4.496

Water Solubility, LogSw

-4.30

Polar Surface Area

47.911

Acid Dissociation Constant (pKa)

17.49

Base Dissociation Constant (pKb)

7.09

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

C785-1123 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C785-1123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-1123?
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What is the minimum amount of C785-1123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-1123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-1123
  • 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 C785-1123 available by request