S801-0005 Screening compound: (8aR,12aS)-11-(3-furylcarbonyl)-1-(3-pyridylmethyl)dodecahydropyrido[3,4-b][1,5]diazecin-8(1H)-one

S801-0005 Screening compound: (8aR,12aS)-11-(3-furylcarbonyl)-1-(3-pyridylmethyl)dodecahydropyrido[3,4-b][1,5]diazecin-8(1H)-one
S801-0005 Screening compound: (8aR,12aS)-11-(3-furylcarbonyl)-1-(3-pyridylmethyl)dodecahydropyrido[3,4-b][1,5]diazecin-8(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S801-0005
(8aR,12aS)-11-(3-furylcarbonyl)-1-(3-pyridylmethyl)dodecahydropyrido[3,4-b][1,5]diazecin-8(1H)-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

S801-0005

Molecular Formula

C22H28N4O3 (C22 H28 N4 O3)

Compound Name

(8aR,12aS)-11-(3-furylcarbonyl)-1-(3-pyridylmethyl)dodecahydropyrido[3,4-b][1,5]diazecin-8(1H)-one

IUPAC name

(8aR12aS)-11-(furan-3-carbonyl)-1-[(pyridin-3-yl)methyl]-tetradecahydropyrido[34-b][15]diazecin-8-one

SMILES

O=C(c1cocc1)N(CC[C@H]12)C[C@@H]2N(Cc2cnccc2)CCCCCNC1=O

InChI

InChI=1S/C22H28N4O3/c27-21-19-6-11-26(22(28)18-7-12-29-16-18)15-20(19)25(10-3-1-2-9-24-21)14-17-5-4-8-23-13-17/h4-5,7-8,12-13,16,19-20H,1-3,6,9-11,14-15H2,(H,24,27)/t19-,20-/m0/s1

InChI Key

HDMZHMCMMUPYEW-PMACEKPBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.638

Distribution Coefficient, logD

0.633

Water Solubility, LogSw

-1.51

Polar Surface Area

62.469

Acid Dissociation Constant (pKa)

13.60

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S801-0005 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S801-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S801-0005?
Check Price and Availability of S801-0005, 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 S801-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S801-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S801-0005
  • 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 S801-0005 available by request