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

ID: ALA5287291

Max Phase: Preclinical

Molecular Formula: C26H24N4O4S

Molecular Weight: 488.57

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1

Standard InChI:  InChI=1S/C26H24N4O4S/c1-15-8-13-19-21(24(32)30-26(27)29-19)22(15)35-18-11-9-17(10-12-18)23(31)28-20(25(33)34-2)14-16-6-4-3-5-7-16/h3-13,20H,14H2,1-2H3,(H,28,31)(H3,27,29,30,32)/t20-/m0/s1

Standard InChI Key:  YIZPCOSGVJNHMW-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287291

   ---

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: 488.57

Molecular Weight (Monoisotopic): 488.1518

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 127.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: 3.40

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.60

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