ID: ALA4799370

Max Phase: Preclinical

Molecular Formula: C27H32FN9O2S

Molecular Weight: 565.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n(CCNS(=O)(=O)C5CC5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C27H32FN9O2S/c1-35-14-16-36(17-15-35)22-8-6-20(7-9-22)31-26-29-18-24-25(34-26)37(13-12-30-40(38,39)23-10-11-23)27(33-24)32-21-4-2-19(28)3-5-21/h2-9,18,23,30H,10-17H2,1H3,(H,32,33)(H,29,31,34)

Standard InChI Key:  ZGJLVQKNYRNIBZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 565.68

Molecular Weight (Monoisotopic): 565.2384

AlogP: 3.29

#Rotatable Bonds: 10

Polar Surface Area: 120.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.97

CX Basic pKa: 7.96

CX LogP: 3.55

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.67

References

1. Lei H,Fan S,Zhang H,Liu YJ,Hei YY,Zhang JJ,Zheng AQ,Xin M,Zhang SQ.  (2020)  Discovery of novel 9-heterocyclyl substituted 9H-purines as L858R/T790M/C797S mutant EGFR tyrosine kinase inhibitors.,  186  [PMID:31787359] [10.1016/j.ejmech.2019.111888]

Source

Source(1):

• Scientific Literature