8013-1777 Screening compound: 2-{[4-(1-adamantyl)piperazino]carbonyl}-1-nitroanthra-9,10-quinone

8013-1777 Screening compound: 2-{[4-(1-adamantyl)piperazino]carbonyl}-1-nitroanthra-9,10-quinone
8013-1777 Screening compound: 2-{[4-(1-adamantyl)piperazino]carbonyl}-1-nitroanthra-9,10-quinone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1777
2-{[4-(1-adamantyl)piperazino]carbonyl}-1-nitroanthra-9,10-quinone

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

8013-1777

Molecular Formula

C29H29N3O5 (C29 H29 N3 O5)

Compound Name

2-{[4-(1-adamantyl)piperazino]carbonyl}-1-nitroanthra-9,10-quinone

IUPAC name

2-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-nitro-910-dihydroanthracene-910-dione

SMILES

[O-][N+](c(c(C(N(CC1)CCN1C1(CC(C2)C3)CC3CC2C1)=O)ccc1C(c2c3cccc2)=O)c1C3=O)=O

InChI

InChI=1S/C29H29N3O5/c33-26-20-3-1-2-4-21(20)27(34)24-22(26)5-6-23(25(24)32(36)37)28(35)30-7-9-31(10-8-30)29-14-17-11-18(15-29)13-19(12-17)16-29/h1-6,17-19H,7-16H2

InChI Key

HRDGLMONWUZRSQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.57

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.825

Distribution Coefficient, logD

5.785

Water Solubility, LogSw

-5.96

Polar Surface Area

78.560

Acid Dissociation Constant (pKa)

26.42

Base Dissociation Constant (pKb)

6.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.28

8013-1777 in Drug Discovery

Included in Screening Libraries

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 8013-1777 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1777?
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What is the minimum amount of 8013-1777 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1777
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1777
  • 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 8013-1777 available by request