SB83-0644 Screening compound: (8aS,12aR)-1-(2-methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one

SB83-0644 Screening compound: (8aS,12aR)-1-(2-methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
SB83-0644 Screening compound: (8aS,12aR)-1-(2-methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB83-0644
(8aS,12aR)-1-(2-methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-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

SB83-0644

Molecular Formula

C24H35N3O5 (C24 H35 N3 O5)

Compound Name

(8aS,12aR)-1-(2-methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one

IUPAC name

(8aS12aR)-1-(2-methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]-tetradecahydro-147-benzotriazecin-8-one

SMILES

COCC(N(CCN(CCN1)C(CCc(cccc2)c2OC)=O)[C@@H](CCCC2)[C@@H]2C1=O)=O

InChI

InChI=1S/C24H35N3O5/c1-31-17-23(29)27-16-15-26(14-13-25-24(30)19-8-4-5-9-20(19)27)22(28)12-11-18-7-3-6-10-21(18)32-2/h3,6-7,10,19-20H,4-5,8-9,11-17H2,1-2H3,(H,25,30)/t19-,20+/m1/s1

InChI Key

VIUTZEPMFBXKNV-UXHICEINSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.165

Distribution Coefficient, logD

1.165

Water Solubility, LogSw

-2.18

Polar Surface Area

73.235

Acid Dissociation Constant (pKa)

14.41

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

SB83-0644 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SB83-0644 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB83-0644?
Check Price and Availability of SB83-0644, 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 SB83-0644 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB83-0644
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB83-0644
  • 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 SB83-0644 available by request