8017-7829 Screening compound: 10-[3-(dimethylamino)propyl]-3-methoxy-1-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one

8017-7829 Screening compound: 10-[3-(dimethylamino)propyl]-3-methoxy-1-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one
8017-7829 Screening compound: 10-[3-(dimethylamino)propyl]-3-methoxy-1-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7829
10-[3-(dimethylamino)propyl]-3-methoxy-1-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one

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

8017-7829

Molecular Formula

C19H21N3O5 (C19 H21 N3 O5)

Compound Name

10-[3-(dimethylamino)propyl]-3-methoxy-1-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one

IUPAC name

9-[3-(dimethylamino)propyl]-14-methoxy-12-nitro-2-oxa-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-one

SMILES

CN(C)CCCN(c(cccc1)c1Oc1cc(OC)cc([N+]([O-])=O)c11)C1=O

InChI

InChI=1S/C19H21N3O5/c1-20(2)9-6-10-21-14-7-4-5-8-16(14)27-17-12-13(26-3)11-15(22(24)25)18(17)19(21)23/h4-5,7-8,11-12H,6,9-10H2,1-3H3

InChI Key

YWDCLGJGLURBDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.858

Distribution Coefficient, logD

1.071

Water Solubility, LogSw

-3.49

Polar Surface Area

67.305

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

9.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.58

8017-7829 in Drug Discovery

Included in Screening Libraries

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8017-7829 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-7829?
Check Price and Availability of 8017-7829, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8017-7829 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7829
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7829
  • 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 8017-7829 available by request