5510-0954 Screening compound: 4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-thiophenecarboxylate

5510-0954 Screening compound: 4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-thiophenecarboxylate
5510-0954 Screening compound: 4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5510-0954
4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-thiophenecarboxylate

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

5510-0954

Molecular Formula

C21H19N3O3S2 (C21 H19 N3 O3 S2)

Compound Name

4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 2-thiophenecarboxylate

IUPAC name

4-{3-hydroxy-11-methyl-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3-trien-5-yl}phenyl thiophene-2-carboxylate

SMILES

CN(CC1)Cc2c1c(C(O)=NC(c(cc1)ccc1OC(c1cccs1)=O)N1)c1s2

InChI

InChI=1S/C21H19N3O3S2/c1-24-9-8-14-16(11-24)29-20-17(14)19(25)22-18(23-20)12-4-6-13(7-5-12)27-21(26)15-3-2-10-28-15/h2-7,10,18,23H,8-9,11H2,1H3,(H,22,25)/t18-/m1/s1

InChI Key

NMECJSGEUJSGGT-GOSISDBHSA-N

MDL Number (MFCD)

MFCD03801718

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.397

Distribution Coefficient, logD

3.020

Water Solubility, LogSw

-3.89

Polar Surface Area

60.415

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

7.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

5510-0954 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 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 5510-0954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5510-0954?
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What is the minimum amount of 5510-0954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5510-0954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5510-0954
  • 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 5510-0954 available by request