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

ID: ALA4634127

PubChem CID: 78321978

Max Phase: Preclinical

Molecular Formula: C33H33ClFN5O3

Molecular Weight: 602.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1

Standard InChI:  InChI=1S/C33H33ClFN5O3/c1-22-9-12-39(13-10-22)11-3-6-32(41)40-14-15-42-31-19-28-26(18-29(31)40)33(37-21-36-28)38-25-7-8-30(27(34)17-25)43-20-23-4-2-5-24(35)16-23/h2-8,16-19,21-22H,9-15,20H2,1H3,(H,36,37,38)/b6-3+

Standard InChI Key:  HDHASJVKHWADHZ-ZZXKWVIFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4634127

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-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: 6.76

#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: 8.58

CX LogP: 6.25

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.45

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