ID: ALA5267274

Max Phase: Preclinical

Molecular Formula: C33H35F2N7O2

Molecular Weight: 599.69

Representations

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

Standard InChI:  InChI=1S/C33H35F2N7O2/c34-24-16-23(17-25(35)18-24)32(43)37-27-8-7-9-29(19-27)42-22-28(38-39-42)21-36-26-10-11-31(40-12-3-1-4-13-40)30(20-26)33(44)41-14-5-2-6-15-41/h7-11,16-20,22,36H,1-6,12-15,21H2,(H,37,43)

Standard InChI Key:  DRCSWQLREGMYSV-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: 599.69

Molecular Weight (Monoisotopic): 599.2820

AlogP: 6.03

#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: 5.44

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -2.05

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