3966-4646 Screening compound: 11-(4-chlorophenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3966-4646 Screening compound: 11-(4-chlorophenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3966-4646 Screening compound: 11-(4-chlorophenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-4646
11-(4-chlorophenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

3966-4646

Molecular Formula

C24H25ClN2O2 (C24 H25 ClN2 O2)

Compound Name

11-(4-chlorophenyl)-3,3-dimethyl-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(4-chlorophenyl)-1414-dimethyl-9-propanoyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CCC(N(C1c(cc2)ccc2Cl)c(cccc2)c2NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C24H25ClN2O2/c1-4-21(29)27-19-8-6-5-7-17(19)26-18-13-24(2,3)14-20(28)22(18)23(27)15-9-11-16(25)12-10-15/h5-12,23,26H,4,13-14H2,1-3H3/t23-/m0/s1

InChI Key

XTNUCUHBGGYIKO-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01447304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.93

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.172

Distribution Coefficient, logD

4.942

Water Solubility, LogSw

-5.73

Polar Surface Area

38.909

Acid Dissociation Constant (pKa)

7.56

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

3966-4646 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

Hsp90-Targeted Library (11355 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3966-4646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-4646?
Check Price and Availability of 3966-4646, 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 3966-4646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-4646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-4646
  • 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 3966-4646 available by request