N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-prop-2-enamide

ID: ALA5183924

PubChem CID: 137376693

Max Phase: Preclinical

Molecular Formula: C25H21FN8O3

Molecular Weight: 500.49

Names and Identifiers

Canonical SMILES:  C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC

Standard InChI:  InChI=1S/C25H21FN8O3/c1-4-36-21-9-18-17(8-19(21)32-25(35)15(3)26)24(28-11-27-18)31-16-5-6-20(14(2)7-16)37-23-10-22-33-30-13-34(22)12-29-23/h5-13H,3-4H2,1-2H3,(H,32,35)(H,27,28,31)

Standard InChI Key:  ZYLWPLCMORTKOJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5183924

   ---

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: 500.49

Molecular Weight (Monoisotopic): 500.1721

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 128.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.93

CX Basic pKa: 4.93

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.57

References

1. Li D, Tu Y, Jin K, Duan L, Hong Y, Xu J, Chen N, Zhang Z, Zuo H, Gong W, Zhang J, Wang Q, Qian H, Wang X, Ke Y, Xia G..  (2022)  Discovery of SPH5030, a Selective, Potent, and Irreversible Tyrosine Kinase Inhibitor for HER2-Amplified and HER2-Mutant Cancer Treatment.,  65  (7.0): [PMID:35319895] [10.1021/acs.jmedchem.1c00710]

Source

Source(1):

• Scientific Literature