1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-morpholino-but-2-en-1-one

ID: ALA4632500

PubChem CID: 78322608

Max Phase: Preclinical

Molecular Formula: C32H31ClFN5O4

Molecular Weight: 604.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/CN1CCOCC1)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21

Standard InChI:  InChI=1S/C32H31ClFN5O4/c33-26-17-24(7-8-29(26)43-20-22-4-1-5-23(34)16-22)37-32-25-18-28-30(19-27(25)35-21-36-32)42-13-3-10-39(28)31(40)6-2-9-38-11-14-41-15-12-38/h1-2,4-8,16-19,21H,3,9-15,20H2,(H,35,36,37)/b6-2+

Standard InChI Key:  ZIBGWVMVDVXMIC-QHHAFSJGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4632500

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-morpholin-4-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: 604.08

Molecular Weight (Monoisotopic): 603.2049

AlogP: 5.75

#Rotatable Bonds: 8

Polar Surface Area: 89.05

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: 6.23

CX LogP: 4.96

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.51

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