(S)-4-(4-Acryloyl-2-methylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrimido[4,5-d]pyrimidin-2(1H)-one

ID: ALA4744465

PubChem CID: 162648037

Max Phase: Preclinical

Molecular Formula: C29H30FN7O3

Molecular Weight: 543.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)ncc23)[C@@H](C)C1

Standard InChI:  InChI=1S/C29H30FN7O3/c1-6-22(39)35-12-13-36(18(5)15-35)27-19-14-32-26(23-20(30)8-7-9-21(23)38)33-28(19)37(29(40)34-27)25-17(4)10-11-31-24(25)16(2)3/h6-11,14,16,18,38H,1,12-13,15H2,2-5H3/t18-/m0/s1

Standard InChI Key:  IQYBNOIANIJCND-SFHVURJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744465

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 543.60

Molecular Weight (Monoisotopic): 543.2394

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 117.34

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.07

CX Basic pKa: 4.72

CX LogP: 4.51

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -0.75

References

1. Xiao X,Lai M,Song Z,Geng M,Ding J,Xie H,Zhang A.  (2021)  Design, synthesis and pharmacological evaluation of bicyclic and tetracyclic pyridopyrimidinone analogues as new KRAS inhibitors.,  213  [PMID:33309163] [10.1016/j.ejmech.2020.113082]

Source

Source(1):

• Scientific Literature