8016-5411 Screening compound: 2-[(4-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-amine

8016-5411 Screening compound: 2-[(4-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-amine
8016-5411 Screening compound: 2-[(4-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5411
2-[(4-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-amine

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

8016-5411

Molecular Formula

C18H17ClN4S (C18 H17 ClN4 S)

Compound Name

2-[(4-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-amine

IUPAC name

2-{[(4-chlorophenyl)methyl]sulfanyl}-6H7H8H9H-pyrimido[45-b]quinolin-4-amine

SMILES

Nc1nc(SCc(cc2)ccc2Cl)nc2nc(CCCC3)c3cc12

InChI

InChI=1S/C18H17ClN4S/c19-13-7-5-11(6-8-13)10-24-18-22-16(20)14-9-12-3-1-2-4-15(12)21-17(14)23-18/h5-9H,1-4,10H2,(H2,20,21,22,23)

InChI Key

NDDOAILTBZBPBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04019055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.88

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.663

Distribution Coefficient, logD

3.916

Water Solubility, LogSw

-4.92

Polar Surface Area

49.035

Acid Dissociation Constant (pKa)

18.35

Base Dissociation Constant (pKb)

8.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.78

8016-5411 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-5411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5411?
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What is the minimum amount of 8016-5411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5411
  • 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 8016-5411 available by request