S731-1422 Screening compound: 1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecan-9-one

S731-1422 Screening compound: 1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecan-9-one
S731-1422 Screening compound: 1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecan-9-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-1422
1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecan-9-one

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

S731-1422

Molecular Formula

C29H37F2N5O2 (C29 H37 F2 N5 O2)

Compound Name

1-[(2,4-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecan-9-one

IUPAC name

(9aR11R12aS)-1-[(24-difluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]15-diazacycloundecan-9-one

SMILES

O=C([C@H](C[C@H]12)C[C@@H]2N(Cc(ccc(F)c2)c2F)CCCCCCNC1=O)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C29H37F2N5O2/c30-23-9-8-21(25(31)19-23)20-36-12-6-2-1-4-11-33-28(37)24-17-22(18-26(24)36)29(38)35-15-13-34(14-16-35)27-7-3-5-10-32-27/h3,5,7-10,19,22,24,26H,1-2,4,6,11-18,20H2,(H,33,37)/t22-,24+,26-/m0/s1

InChI Key

GVHJHFPEHHFVOP-FBILRYNDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.757

Distribution Coefficient, logD

2.996

Water Solubility, LogSw

-3.88

Polar Surface Area

57.544

Acid Dissociation Constant (pKa)

12.78

Base Dissociation Constant (pKb)

8.08

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

55.17

S731-1422 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S731-1422 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1422?
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What is the minimum amount of S731-1422 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-1422
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-1422
  • 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 S731-1422 available by request