ID: ALA5275428

Max Phase: Preclinical

Molecular Formula: C33H36F2N8O2

Molecular Weight: 614.70

Representations

Canonical SMILES:  CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCCCC2)CC1

Standard InChI:  InChI=1S/C33H36F2N8O2/c1-40-12-14-41(15-13-40)31-9-8-26(20-30(31)33(45)42-10-3-2-4-11-42)36-21-28-22-43(39-38-28)29-7-5-6-27(19-29)37-32(44)23-16-24(34)18-25(35)17-23/h5-9,16-20,22,36H,2-4,10-15,21H2,1H3,(H,37,44)

Standard InChI Key:  JWTSHNHUSUKFTJ-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: 614.70

Molecular Weight (Monoisotopic): 614.2929

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 98.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 7.71

CX LogP: 4.44

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: -2.09

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