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

ID: ALA4636996

PubChem CID: 78322916

Max Phase: Preclinical

Molecular Formula: C32H33ClFN5O3

Molecular Weight: 590.10

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H33ClFN5O3/c1-3-38(4-2)13-6-10-31(40)39-14-7-15-41-30-19-27-25(18-28(30)39)32(36-21-35-27)37-24-11-12-29(26(33)17-24)42-20-22-8-5-9-23(34)16-22/h5-6,8-12,16-19,21H,3-4,7,13-15,20H2,1-2H3,(H,35,36,37)/b10-6+

Standard InChI Key:  LRVQUKBVPJMLPP-UXBLZVDNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4636996

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-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: 590.10

Molecular Weight (Monoisotopic): 589.2256

AlogP: 6.76

#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: 5.89

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.44

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