3030-5142 Screening compound: 4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-(tert-butyl)benzoate

3030-5142 Screening compound: 4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-(tert-butyl)benzoate
3030-5142 Screening compound: 4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-(tert-butyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3030-5142
4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-(tert-butyl)benzoate

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

3030-5142

Molecular Formula

C27H29N3O3S (C27 H29 N3 O3 S)

Compound Name

4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-(tert-butyl)benzoate

IUPAC name

4-{11-methyl-3-oxo-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-5-yl}phenyl 4-tert-butylbenzoate

SMILES

CC(C)(C)c(cc1)ccc1C(Oc1ccc(C(Nc2c3c(CCN(C)C4)c4s2)NC3=O)cc1)=O

InChI

InChI=1S/C27H29N3O3S/c1-27(2,3)18-9-5-17(6-10-18)26(32)33-19-11-7-16(8-12-19)23-28-24(31)22-20-13-14-30(4)15-21(20)34-25(22)29-23/h5-12,23,29H,13-15H2,1-4H3,(H,28,31)/t23-/m1/s1

InChI Key

LEWTUXVHNKDUEH-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD01417040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.782

Distribution Coefficient, logD

3.844

Water Solubility, LogSw

-4.60

Polar Surface Area

59.988

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

3030-5142 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3030-5142 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3030-5142?
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What is the minimum amount of 3030-5142 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3030-5142
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3030-5142
  • 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 3030-5142 available by request