3045-0127 Screening compound: 3,3-dimethyl-11-(5-nitro-2-thienyl)-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3045-0127 Screening compound: 3,3-dimethyl-11-(5-nitro-2-thienyl)-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3045-0127 Screening compound: 3,3-dimethyl-11-(5-nitro-2-thienyl)-10-(2-phenylacetyl)-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 3045-0127
3,3-dimethyl-11-(5-nitro-2-thienyl)-10-(2-phenylacetyl)-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

3045-0127

Molecular Formula

C27H25N3O4S (C27 H25 N3 O4 S)

Compound Name

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

IUPAC name

1414-dimethyl-10-(5-nitrothiophen-2-yl)-9-(2-phenylacetyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c3ccc([N+]([O-])=O)s3)C(Cc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C27H25N3O4S/c1-27(2)15-19-25(21(31)16-27)26(22-12-13-24(35-22)30(33)34)29(20-11-7-6-10-18(20)28-19)23(32)14-17-8-4-3-5-9-17/h3-13,26,28H,14-16H2,1-2H3/t26-/m0/s1

InChI Key

XONRYUBXODFUQR-SANMLTNESA-N

MDL Number (MFCD)

MFCD01810996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.493

Distribution Coefficient, logD

5.275

Water Solubility, LogSw

-5.40

Polar Surface Area

73.389

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

3045-0127 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3045-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3045-0127?
Check Price and Availability of 3045-0127, 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 3045-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3045-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3045-0127
  • 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 3045-0127 available by request