8012-8431 Screening compound: 4-amino-5-cyano-2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-3-azaspiro[5.5]undeca-1,3-diene-1-carboxamide

8012-8431 Screening compound: 4-amino-5-cyano-2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-3-azaspiro[5.5]undeca-1,3-diene-1-carboxamide
8012-8431 Screening compound: 4-amino-5-cyano-2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-3-azaspiro[5.5]undeca-1,3-diene-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8431
4-amino-5-cyano-2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-3-azaspiro[5.5]undeca-1,3-diene-1-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

8012-8431

Molecular Formula

C17H20N6O2S2 (C17 H20 N6 O2 S2)

Compound Name

4-amino-5-cyano-2-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-3-azaspiro[5.5]undeca-1,3-diene-1-carboxamide

IUPAC name

4-amino-5-cyano-2-({[(13-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-3-azaspiro[5.5]undeca-13-diene-1-carboxamide

SMILES

NC(C(C1(CCCCC1)C(C(N)=N1)C#N)=C1SCC(Nc1nccs1)=O)=O

InChI

InChI=1S/C17H20N6O2S2/c18-8-10-13(19)23-15(27-9-11(24)22-16-21-6-7-26-16)12(14(20)25)17(10)4-2-1-3-5-17/h6-7,10H,1-5,9H2,(H2,19,23)(H2,20,25)(H,21,22,24)/t10-/m0/s1

InChI Key

NYLMDIWSFXZHGZ-JTQLQIEISA-N

MDL Number (MFCD)

MFCD03231164

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.571

Distribution Coefficient, logD

0.571

Water Solubility, LogSw

-1.77

Polar Surface Area

113.279

Acid Dissociation Constant (pKa)

10.48

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.06

8012-8431 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-8431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8431?
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What is the minimum amount of 8012-8431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8431
  • 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 8012-8431 available by request