P114-0901 Screening compound: methyl 3-[(4-{1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine-1-carbonyl)amino]thiophene-2-carboxylate

P114-0901 Screening compound: methyl 3-[(4-{1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine-1-carbonyl)amino]thiophene-2-carboxylate
P114-0901 Screening compound: methyl 3-[(4-{1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine-1-carbonyl)amino]thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound P114-0901
methyl 3-[(4-{1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine-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

P114-0901

Molecular Formula

C21H22N4O3S (C21 H22 N4 O3 S)

Compound Name

methyl 3-[(4-{1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine-1-carbonyl)amino]thiophene-2-carboxylate

IUPAC name

methyl 3-[(4-{1-ethyl-1H-pyrrolo[23-b]pyridin-3-yl}-1236-tetrahydropyridine-1-carbonyl)amino]thiophene-2-carboxylate

SMILES

CCn1c(nccc2)c2c(C(CC2)=CCN2C(Nc2c(C(OC)=O)scc2)=O)c1

InChI

InChI=1S/C21H22N4O3S/c1-3-24-13-16(15-5-4-9-22-19(15)24)14-6-10-25(11-7-14)21(27)23-17-8-12-29-18(17)20(26)28-2/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,23,27)

InChI Key

SMDASHOATBCELW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27565477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.269

Distribution Coefficient, logD

3.266

Water Solubility, LogSw

-3.25

Polar Surface Area

58.566

Acid Dissociation Constant (pKa)

9.61

Base Dissociation Constant (pKb)

4.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

P114-0901 in Drug Discovery

Included in Screening Libraries

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

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with P114-0901 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P114-0901?
Check Price and Availability of P114-0901, 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 P114-0901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P114-0901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P114-0901
  • 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 P114-0901 available by request