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

ID: ALA4643111

PubChem CID: 78321977

Max Phase: Preclinical

Molecular Formula: C32H32ClFN6O3

Molecular Weight: 603.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1

Standard InChI:  InChI=1S/C32H32ClFN6O3/c1-38-10-12-39(13-11-38)9-3-6-31(41)40-14-15-42-30-19-27-25(18-28(30)40)32(36-21-35-27)37-24-7-8-29(26(33)17-24)43-20-22-4-2-5-23(34)16-22/h2-8,16-19,21H,9-15,20H2,1H3,(H,35,36,37)/b6-3+

Standard InChI Key:  HAZSHDZWYBFNQU-ZZXKWVIFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4643111

   (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-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: 603.10

Molecular Weight (Monoisotopic): 602.2208

AlogP: 5.27

#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: 4.96

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.27

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