1600-0160 Screening compound: (5E)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1-(naphthalen-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1600-0160 Screening compound: (5E)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1-(naphthalen-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
1600-0160 Screening compound: (5E)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1-(naphthalen-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1600-0160
(5E)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1-(naphthalen-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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

1600-0160

Molecular Formula

C30H21N3O2S (C30 H21 N3 O2 S)

Compound Name

(5E)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1-(naphthalen-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1-(naphthalen-1-yl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

O=C(/C(/C(N1c2cccc3ccccc23)=O)=C\c2cn(Cc3ccccc3)c3c2cccc3)NC1=S

InChI

InChI=1S/C30H21N3O2S/c34-28-25(29(35)33(30(36)31-28)27-16-8-12-21-11-4-5-13-23(21)27)17-22-19-32(18-20-9-2-1-3-10-20)26-15-7-6-14-24(22)26/h1-17,19H,18H2,(H,31,34,36)

InChI Key

YGOHLBPJXLJAON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00826032

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.584

Distribution Coefficient, logD

5.022

Water Solubility, LogSw

-6.93

Polar Surface Area

41.388

Acid Dissociation Constant (pKa)

6.98

Base Dissociation Constant (pKb)

-3.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.30

1600-0160 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1600-0160 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1600-0160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1600-0160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1600-0160
  • 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 1600-0160 available by request