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

ID: ALA5266971

Max Phase: Preclinical

Molecular Formula: C28H25N5O4S

Molecular Weight: 527.61

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1

Standard InChI:  InChI=1S/C28H25N5O4S/c1-15-7-12-21-23(26(35)33-28(29)32-21)24(15)38-18-10-8-16(9-11-18)25(34)31-22(27(36)37-2)13-17-14-30-20-6-4-3-5-19(17)20/h3-12,14,22,30H,13H2,1-2H3,(H,31,34)(H3,29,32,33,35)/t22-/m0/s1

Standard InChI Key:  SNVPWSDKUBDALN-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5266971

   ---

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: 527.61

Molecular Weight (Monoisotopic): 527.1627

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 142.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.23

CX Basic pKa: 3.40

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.55

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