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

ID: ALA5181694

PubChem CID: 168272889

Max Phase: Preclinical

Molecular Formula: C30H30FN9O3

Molecular Weight: 583.63

Names and Identifiers

Canonical SMILES:  CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\[C@@H]1CCCN1C

Standard InChI:  InChI=1S/C30H30FN9O3/c1-4-42-26-13-23-21(12-24(26)37-30(41)22(31)11-20-6-5-9-39(20)3)29(33-15-32-23)36-19-7-8-25(18(2)10-19)43-28-14-27-38-35-17-40(27)16-34-28/h7-8,10-17,20H,4-6,9H2,1-3H3,(H,37,41)(H,32,33,36)/b22-11+/t20-/m0/s1

Standard InChI Key:  BQKAPRHCWWQTIM-OKFCBPFISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181694

   ---

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: 583.63

Molecular Weight (Monoisotopic): 583.2456

AlogP: 5.20

#Rotatable Bonds: 9

Polar Surface Area: 131.69

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.90

CX Basic pKa: 8.16

CX LogP: 3.10

CX LogD: 2.26

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.29

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