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

ID: ALA4648924

PubChem CID: 78322296

Max Phase: Preclinical

Molecular Formula: C33H33ClFN5O3

Molecular Weight: 602.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCCCN1C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21

Standard InChI:  InChI=1S/C33H33ClFN5O3/c1-22-6-2-3-12-39(22)13-5-9-32(41)40-14-15-42-31-19-28-26(18-29(31)40)33(37-21-36-28)38-25-10-11-30(27(34)17-25)43-20-23-7-4-8-24(35)16-23/h4-5,7-11,16-19,21-22H,2-3,6,12-15,20H2,1H3,(H,36,37,38)/b9-5+

Standard InChI Key:  WZZFUXVTYMYBAM-WEVVVXLNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648924

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)but-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: 602.11

Molecular Weight (Monoisotopic): 601.2256

AlogP: 6.90

#Rotatable Bonds: 8

Polar Surface Area: 79.82

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 6.38

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.38

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