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

ID: ALA4646638

PubChem CID: 78322611

Max Phase: Preclinical

Molecular Formula: C34H35ClFN5O3

Molecular Weight: 616.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCCCN1C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21

Standard InChI:  InChI=1S/C34H35ClFN5O3/c1-23-7-2-3-13-40(23)14-5-10-33(42)41-15-6-16-43-32-20-29-27(19-30(32)41)34(38-22-37-29)39-26-11-12-31(28(35)18-26)44-21-24-8-4-9-25(36)17-24/h4-5,8-12,17-20,22-23H,2-3,6-7,13-16,21H2,1H3,(H,37,38,39)/b10-5+

Standard InChI Key:  XNMMHZYSMCHVHQ-BJMVGYQFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4646638

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-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: 616.14

Molecular Weight (Monoisotopic): 615.2412

AlogP: 7.29

#Rotatable Bonds: 8

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: 8.70

CX LogP: 6.44

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -1.32

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