4'-[4-(N-Benzyl-N-phenylamino)quinazolin-2-yl]thiomethyl-6'-tert-butyl-2'H-chromen-2'-one

ID: ALA5199226

Chembl Id: CHEMBL5199226

PubChem CID: 168292230

Max Phase: Preclinical

Molecular Formula: C35H31N3O2S

Molecular Weight: 557.72

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2oc(=O)cc(CSc3nc(N(Cc4ccccc4)c4ccccc4)c4ccccc4n3)c2c1

Standard InChI:  InChI=1S/C35H31N3O2S/c1-35(2,3)26-18-19-31-29(21-26)25(20-32(39)40-31)23-41-34-36-30-17-11-10-16-28(30)33(37-34)38(27-14-8-5-9-15-27)22-24-12-6-4-7-13-24/h4-21H,22-23H2,1-3H3

Standard InChI Key:  RRKOLNKHUOGUDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199226

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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: 557.72

Molecular Weight (Monoisotopic): 557.2137

AlogP: 8.66

#Rotatable Bonds: 7

Polar Surface Area: 59.23

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 9.48

CX LogD: 9.48

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.01

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