ID: ALA5277571

Max Phase: Preclinical

Molecular Formula: C30H31F2N7O2

Molecular Weight: 559.62

Representations

Canonical SMILES:  CN(C)c1ccc(NCc2cn(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C30H31F2N7O2/c1-37(2)28-10-9-23(17-27(28)30(41)38-11-4-3-5-12-38)33-18-25-19-39(36-35-25)26-8-6-7-24(16-26)34-29(40)20-13-21(31)15-22(32)14-20/h6-10,13-17,19,33H,3-5,11-12,18H2,1-2H3,(H,34,40)

Standard InChI Key:  SUABJVNTZILBRA-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: 559.62

Molecular Weight (Monoisotopic): 559.2507

AlogP: 5.10

#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: 5.68

CX LogP: 4.59

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -2.15

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