C785-3071 Screening compound: N~1~-{3-[butyl(methyl)amino]propyl}-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

C785-3071 Screening compound: N~1~-{3-[butyl(methyl)amino]propyl}-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide
C785-3071 Screening compound: N~1~-{3-[butyl(methyl)amino]propyl}-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C785-3071
N~1~-{3-[butyl(methyl)amino]propyl}-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

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

C785-3071

Molecular Formula

C21H31N5O2S (C21 H31 N5 O2 S)

Compound Name

N~1~-{3-[butyl(methyl)amino]propyl}-2-[5-ethyl-2-methyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

IUPAC name

N-{3-[butyl(methyl)amino]propyl}-2-{12-ethyl-4-methyl-9-oxo-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}acetamide

SMILES

CCCCN(C)CCCNC(CN(C1=O)N=C(CC)n2c1cc1c2cc(C)s1)=O

InChI

InChI=1S/C21H31N5O2S/c1-5-7-10-24(4)11-8-9-22-20(27)14-25-21(28)17-13-18-16(12-15(3)29-18)26(17)19(6-2)23-25/h12-13H,5-11,14H2,1-4H3,(H,22,27)

InChI Key

DQPJYWFLGCSQSW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14794747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.758

Distribution Coefficient, logD

0.161

Water Solubility, LogSw

-2.95

Polar Surface Area

60.143

Acid Dissociation Constant (pKa)

16.02

Base Dissociation Constant (pKb)

10.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

C785-3071 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C785-3071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C785-3071?
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What is the minimum amount of C785-3071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C785-3071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C785-3071
  • 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 C785-3071 available by request