(S)-7-(2-Fluoro-6-hydroxyphenyl)-4-(4-(2-fluoroacryloyl)-2-methylpiperazin-1-yl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[4,3-d]pyrimidin-2(1H)-one

ID: ALA4744397

PubChem CID: 162649033

Max Phase: Preclinical

Molecular Formula: C30H30F2N6O3

Molecular Weight: 560.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3cc(-c4c(O)cccc4F)ncc23)[C@@H](C)C1

Standard InChI:  InChI=1S/C30H30F2N6O3/c1-16(2)26-27(17(3)9-10-33-26)38-23-13-22(25-21(32)7-6-8-24(25)39)34-14-20(23)28(35-30(38)41)37-12-11-36(15-18(37)4)29(40)19(5)31/h6-10,13-14,16,18,39H,5,11-12,15H2,1-4H3/t18-/m0/s1

Standard InChI Key:  PSFLJIUPYUMLJY-SFHVURJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744397

   ---

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: 560.61

Molecular Weight (Monoisotopic): 560.2347

AlogP: 4.64

#Rotatable Bonds: 5

Polar Surface Area: 104.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.25

CX Basic pKa: 4.79

CX LogP: 3.93

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: -0.74

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