C679-5981 Screening compound: N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenylbutanamide

C679-5981 Screening compound: N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenylbutanamide
C679-5981 Screening compound: N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-5981
N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenylbutanamide

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

C679-5981

Molecular Formula

C27H27N3O3S (C27 H27 N3 O3 S)

Compound Name

N~1~-{3-[(4-oxo-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl}-2-phenylbutanamide

IUPAC name

N-[3-({13-oxo-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-11-yl}methoxy)phenyl]-2-phenylbutanamide

SMILES

CCC(C(Nc1cccc(OCC(N=C2SC(CCCC3)=C3N22)=CC2=O)c1)=O)c1ccccc1

InChI

InChI=1S/C27H27N3O3S/c1-2-22(18-9-4-3-5-10-18)26(32)28-19-11-8-12-21(15-19)33-17-20-16-25(31)30-23-13-6-7-14-24(23)34-27(30)29-20/h3-5,8-12,15-16,22H,2,6-7,13-14,17H2,1H3,(H,28,32)/t22-/m1/s1

InChI Key

MLPBDSWVTPNZDB-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14782087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.608

Distribution Coefficient, logD

4.608

Water Solubility, LogSw

-4.41

Polar Surface Area

56.694

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

C679-5981 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Lipid Metabolism Library (9174 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C679-5981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-5981?
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What is the minimum amount of C679-5981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-5981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-5981
  • 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 C679-5981 available by request