6'-tert-Butyl-4'-(4-[(2",3"-dimethylphenyl)amino]quinazolin-2-yl)thiomethyl-2'H-chromen-2'one

ID: ALA5171015

Chembl Id: CHEMBL5171015

PubChem CID: 168269577

Max Phase: Preclinical

Molecular Formula: C30H29N3O2S

Molecular Weight: 495.65

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nc(SCc3cc(=O)oc4ccc(C(C)(C)C)cc34)nc3ccccc23)c1C

Standard InChI:  InChI=1S/C30H29N3O2S/c1-18-9-8-12-24(19(18)2)31-28-22-10-6-7-11-25(22)32-29(33-28)36-17-20-15-27(34)35-26-14-13-21(16-23(20)26)30(3,4)5/h6-16H,17H2,1-5H3,(H,31,32,33)

Standard InChI Key:  QRCJKAAPCQHBNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171015

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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: 495.65

Molecular Weight (Monoisotopic): 495.1980

AlogP: 7.69

#Rotatable Bonds: 5

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.43

CX LogP: 8.56

CX LogD: 8.55

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -1.36

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