ID: ALA5283354

Max Phase: Preclinical

Molecular Formula: C32H34F2N8O2

Molecular Weight: 600.67

Representations

Canonical SMILES:  CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCCC2)CC1

Standard InChI:  InChI=1S/C32H34F2N8O2/c1-39-11-13-40(14-12-39)30-8-7-25(19-29(30)32(44)41-9-2-3-10-41)35-20-27-21-42(38-37-27)28-6-4-5-26(18-28)36-31(43)22-15-23(33)17-24(34)16-22/h4-8,15-19,21,35H,2-3,9-14,20H2,1H3,(H,36,43)

Standard InChI Key:  YMBUYTUNQHPQQT-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: 600.67

Molecular Weight (Monoisotopic): 600.2773

AlogP: 4.40

#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: 3.99

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: -2.13

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