ID: ALA5275423

Max Phase: Preclinical

Molecular Formula: C32H33F2N7O3

Molecular Weight: 601.66

Representations

Canonical SMILES:  O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCCCC4)c(C(=O)N4CCOCC4)c3)nn2)c1)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C32H33F2N7O3/c33-23-15-22(16-24(34)17-23)31(42)36-26-5-4-6-28(18-26)41-21-27(37-38-41)20-35-25-7-8-30(39-9-2-1-3-10-39)29(19-25)32(43)40-11-13-44-14-12-40/h4-8,15-19,21,35H,1-3,9-14,20H2,(H,36,42)

Standard InChI Key:  KAZUGXSKNFNGJU-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: 601.66

Molecular Weight (Monoisotopic): 601.2613

AlogP: 4.87

#Rotatable Bonds: 8

Polar Surface Area: 104.62

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: 6.28

CX LogP: 4.37

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: -2.20

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