3045-0184 Screening compound: 3,3-dimethyl-11-[5-(4-nitrophenyl)-2-furyl]-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3045-0184 Screening compound: 3,3-dimethyl-11-[5-(4-nitrophenyl)-2-furyl]-10-(2-phenylacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3045-0184 Screening compound: 3,3-dimethyl-11-[5-(4-nitrophenyl)-2-furyl]-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 3045-0184
3,3-dimethyl-11-[5-(4-nitrophenyl)-2-furyl]-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

3045-0184

Molecular Formula

C33H29N3O5 (C33 H29 N3 O5)

Compound Name

3,3-dimethyl-11-[5-(4-nitrophenyl)-2-furyl]-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-(4-nitrophenyl)furan-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(-c(cc4)ccc4[N+]([O-])=O)o3)C(Cc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C33H29N3O5/c1-33(2)19-25-31(27(37)20-33)32(29-17-16-28(41-29)22-12-14-23(15-13-22)36(39)40)35(26-11-7-6-10-24(26)34-25)30(38)18-21-8-4-3-5-9-21/h3-17,32,34H,18-20H2,1-2H3/t32-/m0/s1

InChI Key

RTAUFJNZUXTZAX-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD01811008

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.720

Distribution Coefficient, logD

6.502

Water Solubility, LogSw

-5.72

Polar Surface Area

80.418

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.20

3045-0184 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 3045-0184 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3045-0184?
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What is the minimum amount of 3045-0184 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3045-0184
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3045-0184
  • 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 3045-0184 available by request