5181-0618 Screening compound: 18-hydroxy-7-isopropyl-4,8,16-trimethyl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11,20-tetraone

5181-0618 Screening compound: 18-hydroxy-7-isopropyl-4,8,16-trimethyl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11,20-tetraone
5181-0618 Screening compound: 18-hydroxy-7-isopropyl-4,8,16-trimethyl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11,20-tetraone alternative view

Chemical Structure Depiction of ChemDiv screening compound 5181-0618
18-hydroxy-7-isopropyl-4,8,16-trimethyl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11,20-tetraone

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

5181-0618

Molecular Formula

C26H35N3O7 (C26 H35 N3 O7)

Compound Name

18-hydroxy-7-isopropyl-4,8,16-trimethyl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11,20-tetraone

IUPAC name

(9E14E16E)-18-hydroxy-4816-trimethyl-7-(propan-2-yl)-623-dioxa-31225-triazabicyclo[20.2.1]pentacosa-1(24)9141622(25)-pentaene-251120-tetrone

SMILES

CC(C)C(C(C)/C=C/C(NC/C=C/C(/C)=C/C(CC(Cc1nc(C(NC2C)=O)co1)=O)O)=O)OC2=O

InChI

InChI=1S/C26H35N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-19,24,30H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)

InChI Key

VQNWNKSWWORSDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03197575

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.165

Distribution Coefficient, logD

2.164

Water Solubility, LogSw

-2.23

Polar Surface Area

120.503

Acid Dissociation Constant (pKa)

12.15

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

5181-0618 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5181-0618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5181-0618?
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What is the minimum amount of 5181-0618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5181-0618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5181-0618
  • 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 5181-0618 available by request