ID: ALA5276275

Max Phase: Preclinical

Molecular Formula: C34H37F2N7O2

Molecular Weight: 613.71

Representations

Canonical SMILES:  CC1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCCCC2)CC1

Standard InChI:  InChI=1S/C34H37F2N7O2/c1-23-10-14-41(15-11-23)32-9-8-27(20-31(32)34(45)42-12-3-2-4-13-42)37-21-29-22-43(40-39-29)30-7-5-6-28(19-30)38-33(44)24-16-25(35)18-26(36)17-24/h5-9,16-20,22-23,37H,2-4,10-15,21H2,1H3,(H,38,44)

Standard InChI Key:  DWLCHNPUPUIXOF-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: 613.71

Molecular Weight (Monoisotopic): 613.2977

AlogP: 6.27

#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: 6.30

CX LogP: 5.73

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -2.04

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