6'-tert-Butyl-4'-[4-(naphthalen-1"-ylamino)quinazolin-2-yl]thiomethyl-2'H-chromen-2'-one

ID: ALA5175464

Chembl Id: CHEMBL5175464

PubChem CID: 168275741

Max Phase: Preclinical

Molecular Formula: C32H27N3O2S

Molecular Weight: 517.65

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2oc(=O)cc(CSc3nc(Nc4cccc5ccccc45)c4ccccc4n3)c2c1

Standard InChI:  InChI=1S/C32H27N3O2S/c1-32(2,3)22-15-16-28-25(18-22)21(17-29(36)37-28)19-38-31-34-27-13-7-6-12-24(27)30(35-31)33-26-14-8-10-20-9-4-5-11-23(20)26/h4-18H,19H2,1-3H3,(H,33,34,35)

Standard InChI Key:  OCIRWFBMFADFOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175464

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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: 517.65

Molecular Weight (Monoisotopic): 517.1824

AlogP: 8.22

#Rotatable Bonds: 5

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.31

CX LogP: 8.52

CX LogD: 8.52

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -1.21

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