(2S,4S)-2-fluoro-4-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-yn-1-yl)amino)benzamido)pentanedioic acid

ID: ALA5290357

Max Phase: Preclinical

Molecular Formula: C25H23FN4O6

Molecular Weight: 494.48

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](C[C@H](F)C(=O)O)C(=O)O)cc1

Standard InChI:  InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-9-20-18(11-15)23(32)28-14(2)27-20)17-7-5-16(6-8-17)22(31)29-21(25(35)36)12-19(26)24(33)34/h1,4-9,11,19,21H,10,12-13H2,2H3,(H,29,31)(H,33,34)(H,35,36)(H,27,28,32)/t19-,21-/m0/s1

Standard InChI Key:  PNRHJFIJPAVEEI-FPOVZHCZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290357

   ---

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: 494.48

Molecular Weight (Monoisotopic): 494.1602

AlogP: 1.87

#Rotatable Bonds: 10

Polar Surface Area: 152.69

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: 6.10

CX LogP: 0.29

CX LogD: -3.77

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.16

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