ID: ALA4797701

Max Phase: Preclinical

Molecular Formula: C30H30FN9O2

Molecular Weight: 567.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n(-c5cccc(NC(=O)CO)c5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C30H30FN9O2/c1-38-13-15-39(16-14-38)24-11-9-21(10-12-24)34-29-32-18-26-28(37-29)40(25-4-2-3-23(17-25)33-27(42)19-41)30(36-26)35-22-7-5-20(31)6-8-22/h2-12,17-18,41H,13-16,19H2,1H3,(H,33,42)(H,35,36)(H,32,34,37)

Standard InChI Key:  GWEQAKCJCTUZSA-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: 567.63

Molecular Weight (Monoisotopic): 567.2506

AlogP: 4.12

#Rotatable Bonds: 8

Polar Surface Area: 123.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.77

CX Basic pKa: 7.96

CX LogP: 4.35

CX LogD: 3.68

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -1.47

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