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

ID: ALA4635100

PubChem CID: 78322298

Max Phase: Preclinical

Molecular Formula: C31H29ClFN5O3

Molecular Weight: 574.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/CN1CCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21

Standard InChI:  InChI=1S/C31H29ClFN5O3/c32-25-16-23(8-9-28(25)41-19-21-5-3-6-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)40-14-13-38(27)30(39)7-4-12-37-10-1-2-11-37/h3-9,15-18,20H,1-2,10-14,19H2,(H,34,35,36)/b7-4+

Standard InChI Key:  ZZCPVBCYUULJEG-QPJJXVBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4635100

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-pyrrolidin-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: 574.06

Molecular Weight (Monoisotopic): 573.1943

AlogP: 6.12

#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: 8.55

CX LogP: 5.52

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.50

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