8018-3231 Screening compound: (14aS)-2,3,8,9,10,11-hexahydro-1H-pyrrolo[1'',2'':1',2'][1,4]diazepino[5',6':4,5]thieno[2,3-b]quinoline-5,14(13H,14aH)-dione

8018-3231 Screening compound: (14aS)-2,3,8,9,10,11-hexahydro-1H-pyrrolo[1'',2'':1',2'][1,4]diazepino[5',6':4,5]thieno[2,3-b]quinoline-5,14(13H,14aH)-dione
8018-3231 Screening compound: (14aS)-2,3,8,9,10,11-hexahydro-1H-pyrrolo[1'',2'':1',2'][1,4]diazepino[5',6':4,5]thieno[2,3-b]quinoline-5,14(13H,14aH)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-3231
(14aS)-2,3,8,9,10,11-hexahydro-1H-pyrrolo[1'',2'':1',2'][1,4]diazepino[5',6':4,5]thieno[2,3-b]quinoline-5,14(13H,14aH)-dione

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

8018-3231

Molecular Formula

C17H17N3O2S (C17 H17 N3 O2 S)

Compound Name

(14aS)-2,3,8,9,10,11-hexahydro-1H-pyrrolo[1'',2'':1',2'][1,4]diazepino[5',6':4,5]thieno[2,3-b]quinoline-5,14(13H,14aH)-dione

IUPAC name

(19S)-12-thia-101521-triazapentacyclo[11.8.0.0^{211}.0^{49}.0^{1519}]henicosa-1(13)24(9)10-tetraene-1420-dione

SMILES

O=C(C(CCC1)N1C1=O)Nc2c1sc1nc(CCCC3)c3cc12

InChI

InChI=1S/C17H17N3O2S/c21-15-12-6-3-7-20(12)17(22)14-13(19-15)10-8-9-4-1-2-5-11(9)18-16(10)23-14/h8,12H,1-7H2,(H,19,21)/t12-/m1/s1

InChI Key

JIHHOYHMBSDCKY-GFCCVEGCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.192

Distribution Coefficient, logD

1.692

Water Solubility, LogSw

-2.75

Polar Surface Area

50.938

Acid Dissociation Constant (pKa)

7.06

Base Dissociation Constant (pKb)

7.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.10

8018-3231 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8018-3231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-3231?
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What is the minimum amount of 8018-3231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-3231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-3231
  • 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 8018-3231 available by request