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

ID: ALA4634499

PubChem CID: 78321979

Max Phase: Preclinical

Molecular Formula: C30H24ClFN6O3

Molecular Weight: 571.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/Cn1ccnc1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21

Standard InChI:  InChI=1S/C30H24ClFN6O3/c31-24-14-22(6-7-27(24)41-17-20-3-1-4-21(32)13-20)36-30-23-15-26-28(16-25(23)34-18-35-30)40-12-11-38(26)29(39)5-2-9-37-10-8-33-19-37/h1-8,10,13-16,18-19H,9,11-12,17H2,(H,34,35,36)/b5-2+

Standard InChI Key:  QNTIYLZUSHSUDA-GORDUTHDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4634499

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-imidazol-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: 571.01

Molecular Weight (Monoisotopic): 570.1582

AlogP: 5.92

#Rotatable Bonds: 8

Polar Surface Area: 94.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.76

CX LogP: 5.00

CX LogD: 4.94

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.53

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