D092-0113 Screening compound: 2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido]-N-[(oxolan-2-yl)methyl]-2-(thiophen-2-yl)acetamide

D092-0113 Screening compound: 2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido]-N-[(oxolan-2-yl)methyl]-2-(thiophen-2-yl)acetamide
D092-0113 Screening compound: 2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido]-N-[(oxolan-2-yl)methyl]-2-(thiophen-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D092-0113
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido]-N-[(oxolan-2-yl)methyl]-2-(thiophen-2-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

D092-0113

Molecular Formula

C27H27N9O4S (C27 H27 N9 O4 S)

Compound Name

2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamido]-N-[(oxolan-2-yl)methyl]-2-(thiophen-2-yl)acetamide

IUPAC name

2-[2-(1H-123-benzotriazol-1-yl)-N-[3-methoxy-4-(1H-1234-tetrazol-1-yl)phenyl]acetamido]-N-[(oxolan-2-yl)methyl]-2-(thiophen-2-yl)acetamide

SMILES

COc(cc(cc1)N(C(C(NCC2OCCC2)=O)c2cccs2)C(Cn2nnc3c2cccc3)=O)c1-n1nnnc1

InChI

InChI=1S/C27H27N9O4S/c1-39-23-14-18(10-11-22(23)35-17-29-31-33-35)36(25(37)16-34-21-8-3-2-7-20(21)30-32-34)26(24-9-5-13-41-24)27(38)28-15-19-6-4-12-40-19/h2-3,5,7-11,13-14,17,19,26H,4,6,12,15-16H2,1H3,(H,28,38)

InChI Key

UNNZKLTVZSBKKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03127563

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

573.64

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

1.821

Distribution Coefficient, logD

1.821

Water Solubility, LogSw

-2.67

Polar Surface Area

121.033

Acid Dissociation Constant (pKa)

13.70

Base Dissociation Constant (pKb)

1.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.60

D092-0113 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D092-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D092-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D092-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D092-0113
  • 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 D092-0113 available by request