8001-1577 Screening compound: (2S,3S,12aR)-3-benzoyl-1-cyano-2-(2-iodophenyl)-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinolin-1(12aH)-yl cyanide

8001-1577 Screening compound: (2S,3S,12aR)-3-benzoyl-1-cyano-2-(2-iodophenyl)-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinolin-1(12aH)-yl cyanide
8001-1577 Screening compound: (2S,3S,12aR)-3-benzoyl-1-cyano-2-(2-iodophenyl)-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinolin-1(12aH)-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-1577
(2S,3S,12aR)-3-benzoyl-1-cyano-2-(2-iodophenyl)-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinolin-1(12aH)-yl cyanide

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

8001-1577

Molecular Formula

C31H20IN3O (C31 H20 IN3 O)

Compound Name

(2S,3S,12aR)-3-benzoyl-1-cyano-2-(2-iodophenyl)-2,3-dihydrobenzo[f]pyrrolo[1,2-a]quinolin-1(12aH)-yl cyanide

IUPAC name

(12S13R15R)-12-benzoyl-13-(2-iodophenyl)-11-azatetracyclo[8.7.0.0^{27}.0^{1115}]heptadeca-1(10)2(7)35816-hexaene-1414-dicarbonitrile

SMILES

N#CC([C@@H]([C@H]1C(c2ccccc2)=O)c(cccc2)c2I)([C@@H](C=C2)N1c1c2c2ccccc2cc1)C#N

InChI

InChI=1S/C31H20IN3O/c32-25-13-7-6-12-24(25)28-29(30(36)21-9-2-1-3-10-21)35-26-16-14-20-8-4-5-11-22(20)23(26)15-17-27(35)31(28,18-33)19-34/h1-17,27-29H/t27-,28+,29-/m0/s1

InChI Key

KZKKXYXZEFTVLX-NHKHRBQYSA-N

MDL Number (MFCD)

MFCD00741511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.730

Distribution Coefficient, logD

6.618

Water Solubility, LogSw

-7.18

Polar Surface Area

49.540

Acid Dissociation Constant (pKa)

7.93

Base Dissociation Constant (pKb)

-8.93

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

12.90

8001-1577 in Drug Discovery

Included in Screening Libraries

Steroid-like Compounds (494 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8001-1577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-1577?
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What is the minimum amount of 8001-1577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-1577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-1577
  • 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 8001-1577 available by request