(E)-N-(4-methylbenzyl)-2-(3,4,5-trimethoxystyryl)thieno[3,2-d]pyrimidin-4-amine

ID: ALA4861470

Chembl Id: CHEMBL4861470

PubChem CID: 164613187

Max Phase: Preclinical

Molecular Formula: C25H25N3O3S

Molecular Weight: 447.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2nc(NCc3ccc(C)cc3)c3sccc3n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H25N3O3S/c1-16-5-7-17(8-6-16)15-26-25-24-19(11-12-32-24)27-22(28-25)10-9-18-13-20(29-2)23(31-4)21(14-18)30-3/h5-14H,15H2,1-4H3,(H,26,27,28)/b10-9+

Standard InChI Key:  WAULYOROXYPURJ-MDZDMXLPSA-N

Alternative Forms

1. Parent:

   

   ALA4861470

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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: 447.56

Molecular Weight (Monoisotopic): 447.1617

AlogP: 5.81

#Rotatable Bonds: 8

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: 4.38

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.91

References

1. Chen LZ, Shu HY, Wu J, Yu YL, Ma D, Huang X, Liu MM, Liu XH, Shi JB..  (2021)  Discovery and development of novel pyrimidine and pyrazolo/thieno-fused pyrimidine derivatives as potent and orally active inducible nitric oxide synthase dimerization inhibitor with efficacy for arthritis.,  213  [PMID:33515864] [10.1016/j.ejmech.2021.113174]

Source

Source(1):

• Scientific Literature