6'-tert-Butyl-4'-(4-[(4",6"-dimethylpyridin-2"-yl)amino]quinazolin-2-yl)thiomethyl-2'H-chromen-2'-one

ID: ALA5201198

Chembl Id: CHEMBL5201198

PubChem CID: 168290252

Max Phase: Preclinical

Molecular Formula: C29H28N4O2S

Molecular Weight: 496.64

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(Nc2nc(SCc3cc(=O)oc4ccc(C(C)(C)C)cc34)nc3ccccc23)c1

Standard InChI:  InChI=1S/C29H28N4O2S/c1-17-12-18(2)30-25(13-17)32-27-21-8-6-7-9-23(21)31-28(33-27)36-16-19-14-26(34)35-24-11-10-20(15-22(19)24)29(3,4)5/h6-15H,16H2,1-5H3,(H,30,31,32,33)

Standard InChI Key:  OVUZITZQFAEKBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201198

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.64

Molecular Weight (Monoisotopic): 496.1933

AlogP: 7.08

#Rotatable Bonds: 5

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: 5.83

CX LogP: 7.55

CX LogD: 7.54

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -1.37

References

1. Hwu JR, Kapoor M, Gupta NK, Tsay SC, Huang WC, Tan KT, Hu YC, Lyssen P, Neyts J..  (2022)  Synthesis and antiviral activities of quinazolinamine-coumarin conjugates toward chikungunya and hepatitis C viruses.,  232  [PMID:35176562] [10.1016/j.ejmech.2022.114164]

Source

Source(1):

• Scientific Literature