SB83-0618 Screening compound: (8aS,12aR)-1-(2-methoxyacetyl)-4-[(5-methyl-2-thienyl)carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one

SB83-0618 Screening compound: (8aS,12aR)-1-(2-methoxyacetyl)-4-[(5-methyl-2-thienyl)carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
SB83-0618 Screening compound: (8aS,12aR)-1-(2-methoxyacetyl)-4-[(5-methyl-2-thienyl)carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB83-0618
(8aS,12aR)-1-(2-methoxyacetyl)-4-[(5-methyl-2-thienyl)carbonyl]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

SB83-0618

Molecular Formula

C20H29N3O4S (C20 H29 N3 O4 S)

Compound Name

(8aS,12aR)-1-(2-methoxyacetyl)-4-[(5-methyl-2-thienyl)carbonyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one

IUPAC name

(8aS12aR)-1-(2-methoxyacetyl)-4-(5-methylthiophene-2-carbonyl)-tetradecahydro-147-benzotriazecin-8-one

SMILES

Cc1ccc(C(N(CCNC([C@H]2[C@@H]3CCCC2)=O)CCN3C(COC)=O)=O)s1

InChI

InChI=1S/C20H29N3O4S/c1-14-7-8-17(28-14)20(26)22-10-9-21-19(25)15-5-3-4-6-16(15)23(12-11-22)18(24)13-27-2/h7-8,15-16H,3-6,9-13H2,1-2H3,(H,21,25)/t15-,16-/m0/s1

InChI Key

QZTIHYKDHJZJOC-HOTGVXAUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.361

Distribution Coefficient, logD

1.361

Water Solubility, LogSw

-2.36

Polar Surface Area

67.151

Acid Dissociation Constant (pKa)

14.34

Base Dissociation Constant (pKb)

-0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

SB83-0618 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 SB83-0618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB83-0618?
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What is the minimum amount of SB83-0618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB83-0618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB83-0618
  • 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 SB83-0618 available by request