S845-0135 Screening compound: methyl 3-{[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]amino}thiophene-2-carboxylate

S845-0135 Screening compound: methyl 3-{[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]amino}thiophene-2-carboxylate
S845-0135 Screening compound: methyl 3-{[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]amino}thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S845-0135
methyl 3-{[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]amino}thiophene-2-carboxylate

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

S845-0135

Molecular Formula

C18H23N5O3S (C18 H23 N5 O3 S)

Compound Name

methyl 3-{[2-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]amino}thiophene-2-carboxylate

IUPAC name

methyl 3-{[2-(4-cyclopentyl-4H-124-triazol-3-yl)pyrrolidine-1-carbonyl]amino}thiophene-2-carboxylate

SMILES

COC(c(scc1)c1NC(N(CCC1)C1c1nncn1C1CCCC1)=O)=O

InChI

InChI=1S/C18H23N5O3S/c1-26-17(24)15-13(8-10-27-15)20-18(25)22-9-4-7-14(22)16-21-19-11-23(16)12-5-2-3-6-12/h8,10-12,14H,2-7,9H2,1H3,(H,20,25)/t14-/m0/s1

InChI Key

AWRPFUZIEFJYBZ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD32228210

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.149

Distribution Coefficient, logD

2.149

Water Solubility, LogSw

-2.65

Polar Surface Area

72.005

Acid Dissociation Constant (pKa)

10.29

Base Dissociation Constant (pKb)

2.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S845-0135 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S845-0135 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S845-0135?
Check Price and Availability of S845-0135, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S845-0135 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S845-0135
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S845-0135
  • 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 S845-0135 available by request