1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(1-piperidyl)but-2-en-1-one

ID: ALA4642158

PubChem CID: 78322297

Max Phase: Preclinical

Molecular Formula: C32H31ClFN5O3

Molecular Weight: 588.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21

Standard InChI:  InChI=1S/C32H31ClFN5O3/c33-26-17-24(9-10-29(26)42-20-22-6-4-7-23(34)16-22)37-32-25-18-28-30(19-27(25)35-21-36-32)41-15-14-39(28)31(40)8-5-13-38-11-2-1-3-12-38/h4-10,16-19,21H,1-3,11-15,20H2,(H,35,36,37)/b8-5+

Standard InChI Key:  DNUQLUIXZOFJFJ-VMPITWQZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4642158

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one

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: 588.08

Molecular Weight (Monoisotopic): 587.2099

AlogP: 6.51

#Rotatable Bonds: 8

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 5.97

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.47

References

1. Sun M, Jia J, Sun H, Wang F..  (2020)  Design and synthesis of a novel class EGFR/HER2 dual inhibitors containing tricyclic oxazine fused quinazolines scaffold.,  30  (9): [PMID:32139324] [10.1016/j.bmcl.2020.127045]

Source

Source(1):

• Scientific Literature