methyl (4-((2-amino-6-methyl-4-oxo-3,4-dihydroquinazolin-5-yl)thio)benzoyl)-L-tyrosinate

ID: ALA5268759

Max Phase: Preclinical

Molecular Formula: C26H24N4O5S

Molecular Weight: 504.57

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1

Standard InChI:  InChI=1S/C26H24N4O5S/c1-14-3-12-19-21(24(33)30-26(27)29-19)22(14)36-18-10-6-16(7-11-18)23(32)28-20(25(34)35-2)13-15-4-8-17(31)9-5-15/h3-12,20,31H,13H2,1-2H3,(H,28,32)(H3,27,29,30,33)/t20-/m0/s1

Standard InChI Key:  XITZPKRBIJKKSJ-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5268759

   ---

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: 504.57

Molecular Weight (Monoisotopic): 504.1467

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 147.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: 3.40

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.40

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