methyl 3-(4-((2-amino-6-methyl-4-oxo-3,4-dihydroquinazolin-5-yl)thio)benzamido)benzoate

ID: ALA5271165

Max Phase: Preclinical

Molecular Formula: C24H20N4O4S

Molecular Weight: 460.52

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(NC(=O)c2ccc(Sc3c(C)ccc4nc(N)[nH]c(=O)c34)cc2)c1

Standard InChI:  InChI=1S/C24H20N4O4S/c1-13-6-11-18-19(22(30)28-24(25)27-18)20(13)33-17-9-7-14(8-10-17)21(29)26-16-5-3-4-15(12-16)23(31)32-2/h3-12H,1-2H3,(H,26,29)(H3,25,27,28,30)

Standard InChI Key:  JKYVWSPQKYIRQI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 27 26  1  0
 28 27  2  0
 23 28  1  0
 29 25  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
  4 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5271165

   ---

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: 460.52

Molecular Weight (Monoisotopic): 460.1205

AlogP: 4.00

#Rotatable Bonds: 5

Polar Surface Area: 127.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: 0.93

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.06

References

1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B..  (2018)  An overview of quinazolines: Pharmacological significance and recent developments.,  151  [PMID:29656203] [10.1016/j.ejmech.2018.03.076]

Source

Source(1):

• Scientific Literature