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

ID: ALA5192378

Chembl Id: CHEMBL5192378

PubChem CID: 168284930

Max Phase: Preclinical

Molecular Formula: C30H29N3O2S

Molecular Weight: 495.65

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nc(SCc3cc(=O)oc4ccc(C(C)(C)C)cc34)nc3ccccc23)c(C)c1

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

Standard InChI Key:  HMIXIAUJFRFPRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192378

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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: 4.47

CX LogP: 8.56

CX LogD: 8.55

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -1.48

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