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

ID: ALA4639556

PubChem CID: 78322609

Max Phase: Preclinical

Molecular Formula: C33H34ClFN6O3

Molecular Weight: 617.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1

Standard InChI:  InChI=1S/C33H34ClFN6O3/c1-39-12-14-40(15-13-39)10-3-7-32(42)41-11-4-16-43-31-20-28-26(19-29(31)41)33(37-22-36-28)38-25-8-9-30(27(34)18-25)44-21-23-5-2-6-24(35)17-23/h2-3,5-9,17-20,22H,4,10-16,21H2,1H3,(H,36,37,38)/b7-3+

Standard InChI Key:  JZSLBYPPQDZSSP-XVNBXDOJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4639556

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(4-methylpiperazin-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: 617.12

Molecular Weight (Monoisotopic): 616.2365

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 83.06

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: 7.96

CX LogP: 5.02

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -1.43

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