methyl (S)-2-(5-((2-amino-6-methyl-4-oxo-3,4-dihydroquinazolin-5-yl)thio)thiophene-2-carboxamido)-2-phenylacetate

ID: ALA5283610

Max Phase: Preclinical

Molecular Formula: C23H20N4O4S2

Molecular Weight: 480.57

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)s1)c1ccccc1

Standard InChI:  InChI=1S/C23H20N4O4S2/c1-12-8-9-14-17(21(29)27-23(24)25-14)19(12)33-16-11-10-15(32-16)20(28)26-18(22(30)31-2)13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H,26,28)(H3,24,25,27,29)/t18-/m0/s1

Standard InChI Key:  NRKOGCWOLJIPJU-SFHVURJKSA-N

Molfile:  

 
     RDKit          2D

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 22 29  1  1
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 20 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283610

   ---

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: 480.57

Molecular Weight (Monoisotopic): 480.0926

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 127.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.22

CX Basic pKa: 1.84

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.77

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