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

ID: ALA5267424

Max Phase: Preclinical

Molecular Formula: C25H22N4O4S

Molecular Weight: 474.54

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1ccccc1

Standard InChI:  InChI=1S/C25H22N4O4S/c1-14-8-13-18-19(23(31)29-25(26)27-18)21(14)34-17-11-9-16(10-12-17)22(30)28-20(24(32)33-2)15-6-4-3-5-7-15/h3-13,20H,1-2H3,(H,28,30)(H3,26,27,29,31)/t20-/m1/s1

Standard InChI Key:  USTWCHZXMSCEQA-HXUWFJFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267424

   ---

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: 474.54

Molecular Weight (Monoisotopic): 474.1362

AlogP: 3.61

#Rotatable Bonds: 6

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: 1.90

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.78

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