ID: ALA5280704

Max Phase: Preclinical

Molecular Formula: C32H34F2N8O3

Molecular Weight: 616.67

Representations

Canonical SMILES:  CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCOCC2)CC1

Standard InChI:  InChI=1S/C32H34F2N8O3/c1-39-7-9-40(10-8-39)30-6-5-25(19-29(30)32(44)41-11-13-45-14-12-41)35-20-27-21-42(38-37-27)28-4-2-3-26(18-28)36-31(43)22-15-23(33)17-24(34)16-22/h2-6,15-19,21,35H,7-14,20H2,1H3,(H,36,43)

Standard InChI Key:  KWPVYZZGTNFXKL-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: 616.67

Molecular Weight (Monoisotopic): 616.2722

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 107.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa: 7.71

CX LogP: 3.37

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.31

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