ID: ALA4795403

Max Phase: Preclinical

Molecular Formula: C26H30FN9

Molecular Weight: 487.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCNC5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C26H30FN9/c1-34-12-14-35(15-13-34)21-8-6-19(7-9-21)30-25-29-17-23-24(33-25)36(22-10-11-28-16-22)26(32-23)31-20-4-2-18(27)3-5-20/h2-9,17,22,28H,10-16H2,1H3,(H,31,32)(H,29,30,33)/t22-/m0/s1

Standard InChI Key:  YXFZEGMLKQJTEF-QFIPXVFZSA-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: 487.59

Molecular Weight (Monoisotopic): 487.2608

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 86.17

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.78

CX LogP: 3.85

CX LogD: 0.18

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.30

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