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

ID: ALA5286548

Max Phase: Preclinical

Molecular Formula: C26H24N4O6S

Molecular Weight: 520.57

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1

Standard InChI:  InChI=1S/C26H24N4O6S/c1-13-3-9-17-21(24(34)30-26(27)29-17)22(13)37-16-7-5-15(6-8-16)23(33)28-18(25(35)36-2)11-14-4-10-19(31)20(32)12-14/h3-10,12,18,31-32H,11H2,1-2H3,(H,28,33)(H3,27,29,30,34)/t18-/m0/s1

Standard InChI Key:  COPVVTFPKPDAFX-SFHVURJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286548

   ---

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: 520.57

Molecular Weight (Monoisotopic): 520.1417

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 167.63

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.28

CX Basic pKa: 3.40

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -0.25

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