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

ID: ALA5209046

PubChem CID: 137535296

Max Phase: Preclinical

Molecular Formula: C30H27N9O2

Molecular Weight: 545.61

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1

Standard InChI:  InChI=1S/C30H27N9O2/c1-19-12-21(6-9-26(19)41-29-14-27-37-34-18-39(27)17-33-29)36-30-20(15-31)16-32-25-8-5-22(13-24(25)30)35-28(40)10-7-23-4-3-11-38(23)2/h5-10,12-14,16-18,23H,3-4,11H2,1-2H3,(H,32,36)(H,35,40)/b10-7+/t23-/m1/s1

Standard InChI Key:  ZOLXNVOLRGVYNI-BWAMLYQTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209046

   ---

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: 545.61

Molecular Weight (Monoisotopic): 545.2288

AlogP: 4.98

#Rotatable Bonds: 7

Polar Surface Area: 133.36

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 2.94

CX LogD: 1.57

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.26

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