ID: ALA5274926

Max Phase: Preclinical

Molecular Formula: C27H27F2N7O3

Molecular Weight: 535.56

Representations

Canonical SMILES:  CN(C)C(=O)c1cc(NCc2cn(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)ccc1NCCO

Standard InChI:  InChI=1S/C27H27F2N7O3/c1-35(2)27(39)24-14-20(6-7-25(24)30-8-9-37)31-15-22-16-36(34-33-22)23-5-3-4-21(13-23)32-26(38)17-10-18(28)12-19(29)11-17/h3-7,10-14,16,30-31,37H,8-9,15H2,1-2H3,(H,32,38)

Standard InChI Key:  QFZSWAHDNPGGKG-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: 535.56

Molecular Weight (Monoisotopic): 535.2143

AlogP: 3.52

#Rotatable Bonds: 10

Polar Surface Area: 124.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.92

CX Basic pKa: 4.41

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

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