(2S,4R)-2-(4-(2-((R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl)ethyl)benzamido)-4-fluoropentanedioic acid

ID: ALA5284683

Max Phase: Preclinical

Molecular Formula: C21H24FN5O6

Molecular Weight: 461.45

Names and Identifiers

Canonical SMILES:  Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)cc1)CN2

Standard InChI:  InChI=1S/C21H24FN5O6/c22-14(19(30)31)8-15(20(32)33)25-17(28)12-5-3-10(4-6-12)1-2-11-7-13-16(24-9-11)26-21(23)27-18(13)29/h3-6,11,14-15H,1-2,7-9H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)/t11-,14-,15+/m1/s1

Standard InChI Key:  VQHFOTFSIAHMRV-DFBGVHRSSA-N

Molfile:  

 
     RDKit          2D

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 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284683

   ---

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: 461.45

Molecular Weight (Monoisotopic): 461.1711

AlogP: 0.56

#Rotatable Bonds: 9

Polar Surface Area: 187.50

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.26

CX Basic pKa: ┄

CX LogP: 0.62

CX LogD: -6.12

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: 0.08

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