(6-((5-Bromo-2-((2-methoxy-4-(4-(3-(methoxymethyl)azetidin-1-yl)piperidin-1-yl)-5-methylphenyl)amino)pyrimidin-4-yl)amino)-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)dimethylphosphine oxide

ID: ALA5188373

Chembl Id: CHEMBL5188373

PubChem CID: 155431347

Max Phase: Preclinical

Molecular Formula: C32H42BrN6O5P

Molecular Weight: 701.60

Names and Identifiers

Canonical SMILES:  COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1

Standard InChI:  InChI=1S/C32H42BrN6O5P/c1-20-14-25(28(42-3)15-26(20)38-10-8-22(9-11-38)39-17-21(18-39)19-41-2)36-32-34-16-23(33)31(37-32)35-24-6-7-27-29(44-13-12-43-27)30(24)45(4,5)40/h6-7,14-16,21-22H,8-13,17-19H2,1-5H3,(H2,34,35,36,37)

Standard InChI Key:  LVLFSSZNAIKYCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188373

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 701.60

Molecular Weight (Monoisotopic): 700.2138

AlogP: 5.61

#Rotatable Bonds: 10

Polar Surface Area: 110.31

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.64

CX Basic pKa: 9.07

CX LogP: 3.66

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: -0.91

References

1. Guo Y, Gao B, Gao P, Fang L, Gou S..  (2022)  Novel anilinopyrimidine derivatives as potential EGFR^T790M/C797S Inhibitors: Design, Synthesis, biological activity study.,  70  [PMID:35810715] [10.1016/j.bmc.2022.116907]

Source

Source(1):

• Scientific Literature