Y042-8043 Screening compound: 2-[(11aS)-5,5-dimethyl-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1,5-b]beta-carbolin-2(3H)-yl]benzoic acid

Y042-8043 Screening compound: 2-[(11aS)-5,5-dimethyl-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1,5-b]beta-carbolin-2(3H)-yl]benzoic acid
Y042-8043 Screening compound: 2-[(11aS)-5,5-dimethyl-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1,5-b]beta-carbolin-2(3H)-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-8043
2-[(11aS)-5,5-dimethyl-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1,5-b]beta-carbolin-2(3H)-yl]benzoic acid

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

Y042-8043

Molecular Formula

C22H19N3O4 (C22 H19 N3 O4)

Compound Name

2-[(11aS)-5,5-dimethyl-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1,5-b]beta-carbolin-2(3H)-yl]benzoic acid

IUPAC name

2-[(15S)-1010-dimethyl-1214-dioxo-81113-triazatetracyclo[7.7.0.0^{27}.0^{1115}]hexadeca-1(9)246-tetraen-13-yl]benzoic acid

SMILES

CC(C)(c1c(CC2C(N3c(cccc4)c4C(O)=O)=O)c(cccc4)c4[nH]1)N2C3=O

InChI

InChI=1S/C22H19N3O4/c1-22(2)18-14(12-7-3-5-9-15(12)23-18)11-17-19(26)24(21(29)25(17)22)16-10-6-4-8-13(16)20(27)28/h3-10,17,23H,11H2,1-2H3,(H,27,28)/t17-/m1/s1

InChI Key

GYQLQGLHLHUNQD-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.831

Distribution Coefficient, logD

-1.953

Water Solubility, LogSw

-3.39

Polar Surface Area

69.344

Acid Dissociation Constant (pKa)

2.62

Base Dissociation Constant (pKb)

-3.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.73

Y042-8043 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y042-8043 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y042-8043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-8043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-8043
  • 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 Y042-8043 available by request