6-(p-Tolyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

ID: ALA4569885

PubChem CID: 137321167

Product Number: P609381, Order Now?

Max Phase: Preclinical

Molecular Formula: C22H21N3O3S

Molecular Weight: 407.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2ncnc3cc(-c4ccc(C)cc4)sc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H21N3O3S/c1-13-5-7-14(8-6-13)19-11-16-21(29-19)22(24-12-23-16)25-15-9-17(26-2)20(28-4)18(10-15)27-3/h5-12H,1-4H3,(H,23,24,25)

Standard InChI Key:  IXKCNJIWRNIRNO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569885

   6-(p-Tolyl)-N-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.50

Molecular Weight (Monoisotopic): 407.1304

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.06

References

1. Romagnoli R, Prencipe F, Oliva P, Baraldi S, Baraldi PG, Schiaffino Ortega S, Chayah M, Kimatrai Salvador M, Lopez-Cara LC, Brancale A, Ferla S, Hamel E, Ronca R, Bortolozzi R, Mariotto E, Mattiuzzo E, Viola G..  (2019)  Design, Synthesis, and Biological Evaluation of 6-Substituted Thieno[3,2- d]pyrimidine Analogues as Dual Epidermal Growth Factor Receptor Kinase and Microtubule Inhibitors.,  62  (3): [PMID:30633509] [10.1021/acs.jmedchem.8b01391]

2. Tan L, Zhang J, Wang Y, Wang X, Wang Y, Zhang Z, Shuai W, Wang G, Chen J, Wang C, Ouyang L, Li W..  (2022)  Development of Dual Inhibitors Targeting Epidermal Growth Factor Receptor in Cancer Therapy.,  65  (7.0): [PMID:35311289] [10.1021/acs.jmedchem.1c01714]

Source

Source(1):

• Scientific Literature