(R)-4-((2-amino-6-methyl-4-oxo-3,4-dihydroquinazolin-5-yl)thio)-N-(1-phenylethyl)benzamide

ID: ALA5289121

Max Phase: Preclinical

Molecular Formula: C24H22N4O2S

Molecular Weight: 430.53

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H22N4O2S/c1-14-8-13-19-20(23(30)28-24(25)27-19)21(14)31-18-11-9-17(10-12-18)22(29)26-15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,26,29)(H3,25,27,28,30)/t15-/m1/s1

Standard InChI Key:  PQTLRNICONIUQW-OAHLLOKOSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5289121

   ---

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: 430.53

Molecular Weight (Monoisotopic): 430.1463

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 100.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: 1.90

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.96

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