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

ID: ALA4648271

PubChem CID: 78322295

Max Phase: Preclinical

Molecular Formula: C31H31ClFN5O3

Molecular Weight: 576.07

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H31ClFN5O3/c1-3-37(4-2)12-6-9-30(39)38-13-14-40-29-18-26-24(17-27(29)38)31(35-20-34-26)36-23-10-11-28(25(32)16-23)41-19-21-7-5-8-22(33)15-21/h5-11,15-18,20H,3-4,12-14,19H2,1-2H3,(H,34,35,36)/b9-6+

Standard InChI Key:  BTVYACKHYXUQPH-RMKNXTFCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648271

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)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: 576.07

Molecular Weight (Monoisotopic): 575.2099

AlogP: 6.37

#Rotatable Bonds: 10

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: 9.33

CX LogP: 5.83

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.50

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