ID: ALA5282744

Max Phase: Preclinical

Molecular Formula: C32H33F2N7O2

Molecular Weight: 585.66

Representations

Canonical SMILES:  O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCCCC4)c(C(=O)N4CCCC4)c3)nn2)c1)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C32H33F2N7O2/c33-23-15-22(16-24(34)17-23)31(42)36-26-7-6-8-28(18-26)41-21-27(37-38-41)20-35-25-9-10-30(39-11-2-1-3-12-39)29(19-25)32(43)40-13-4-5-14-40/h6-10,15-19,21,35H,1-5,11-14,20H2,(H,36,42)

Standard InChI Key:  JOGTWRHFBYIIHH-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: 585.66

Molecular Weight (Monoisotopic): 585.2664

AlogP: 5.64

#Rotatable Bonds: 8

Polar Surface Area: 95.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa: 6.29

CX LogP: 5.00

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.28

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