ID: ALA5280730

Max Phase: Preclinical

Molecular Formula: C29H29F2N7O3

Molecular Weight: 561.59

Representations

Canonical SMILES:  CN(C)c1ccc(NCc2cn(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1C(=O)N1CCOCC1

Standard InChI:  InChI=1S/C29H29F2N7O3/c1-36(2)27-7-6-22(16-26(27)29(40)37-8-10-41-11-9-37)32-17-24-18-38(35-34-24)25-5-3-4-23(15-25)33-28(39)19-12-20(30)14-21(31)13-19/h3-7,12-16,18,32H,8-11,17H2,1-2H3,(H,33,39)

Standard InChI Key:  JDINCQUXVTXAFT-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: 561.59

Molecular Weight (Monoisotopic): 561.2300

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 104.62

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: 5.66

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -2.29

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