ID: ALA5267718

Max Phase: Preclinical

Molecular Formula: C27H27F2N7O2

Molecular Weight: 519.56

Representations

Canonical SMILES:  CN(C)C(=O)c1cc(NCc2cn(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)ccc1N(C)C

Standard InChI:  InChI=1S/C27H27F2N7O2/c1-34(2)25-9-8-20(14-24(25)27(38)35(3)4)30-15-22-16-36(33-32-22)23-7-5-6-21(13-23)31-26(37)17-10-18(28)12-19(29)11-17/h5-14,16,30H,15H2,1-4H3,(H,31,37)

Standard InChI Key:  INFHEYSIWSLVBO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 519.56

Molecular Weight (Monoisotopic): 519.2194

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 95.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 5.69

CX LogP: 3.74

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -2.21

References

1. Cui Y, Tan Z, Liu S, Cao Z, Shao B, Guo M, Jiang N, Zhai X..  (2022)  Fragment-based discovery of novel phenyltriazolyl derivatives as allosteric type-I^1/2 ALK inhibitors with promising antitumor effects.,  75  [PMID:36113668] [10.1016/j.bmcl.2022.128990]

Source

Source(1):

• Scientific Literature