S466-0549 Screening compound: ethyl 4-{[2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

S466-0549 Screening compound: ethyl 4-{[2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
S466-0549 Screening compound: ethyl 4-{[2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S466-0549
ethyl 4-{[2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

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

S466-0549

Molecular Formula

C22H31N5O4 (C22 H31 N5 O4)

Compound Name

ethyl 4-{[2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-(2-{5-methyl-2-oxo-148-triazatricyclo[7.5.0.0^{37}]tetradeca-3(7)58-trien-4-yl}acetamido)piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(Cn(c(C)c1)c2c1N=C(CCCCC1)N1C2=O)=O)=O

InChI

InChI=1S/C22H31N5O4/c1-3-31-22(30)25-11-8-16(9-12-25)23-19(28)14-27-15(2)13-17-20(27)21(29)26-10-6-4-5-7-18(26)24-17/h13,16H,3-12,14H2,1-2H3,(H,23,28)

InChI Key

RUXJJXIZFVFZRQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.339

Distribution Coefficient, logD

1.339

Water Solubility, LogSw

-1.92

Polar Surface Area

75.259

Acid Dissociation Constant (pKa)

15.96

Base Dissociation Constant (pKb)

3.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

63.60

S466-0549 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S466-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S466-0549?
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What is the minimum amount of S466-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S466-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S466-0549
  • 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 S466-0549 available by request