8016-4550 Screening compound: 2'-amino-1-methyl-1'-{5-[(3-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl}-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

8016-4550 Screening compound: 2'-amino-1-methyl-1'-{5-[(3-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl}-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
8016-4550 Screening compound: 2'-amino-1-methyl-1'-{5-[(3-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl}-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4550
2'-amino-1-methyl-1'-{5-[(3-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl}-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

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

8016-4550

Molecular Formula

C28H24N6O2S2 (C28 H24 N6 O2 S2)

Compound Name

2'-amino-1-methyl-1'-{5-[(3-methylbenzyl)thio]-1,3,4-thiadiazol-2-yl}-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

IUPAC name

2'-amino-1-methyl-1'-(5-{[(3-methylphenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)-25'-dioxo-125'6'7'8'-hexahydro-1'H-spiro[indole-34'-quinoline]-3'-carbonitrile

SMILES

Cc1cccc(CSc2nnc(N(C(CCC3)=C(C4(c(cccc5)c5N5C)C5=O)C3=O)C(N)=C4C#N)s2)c1

InChI

InChI=1S/C28H24N6O2S2/c1-16-7-5-8-17(13-16)15-37-27-32-31-26(38-27)34-21-11-6-12-22(35)23(21)28(19(14-29)24(34)30)18-9-3-4-10-20(18)33(2)25(28)36/h3-5,7-10,13H,6,11-12,15,30H2,1-2H3/t28-/m1/s1

InChI Key

JLTDPWRGOQWBTG-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD05856525

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.165

Distribution Coefficient, logD

4.165

Water Solubility, LogSw

-4.48

Polar Surface Area

90.291

Acid Dissociation Constant (pKa)

16.89

Base Dissociation Constant (pKb)

-1.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 8016-4550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4550?
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What is the minimum amount of 8016-4550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4550
  • 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 8016-4550 available by request