ID: ALA5281711

Max Phase: Preclinical

Molecular Formula: C29H29F2N7O2

Molecular Weight: 545.59

Representations

Canonical SMILES:  CN(C)c1ccc(NCc2cn(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1C(=O)N1CCCC1

Standard InChI:  InChI=1S/C29H29F2N7O2/c1-36(2)27-9-8-22(16-26(27)29(40)37-10-3-4-11-37)32-17-24-18-38(35-34-24)25-7-5-6-23(15-25)33-28(39)19-12-20(30)14-21(31)13-19/h5-9,12-16,18,32H,3-4,10-11,17H2,1-2H3,(H,33,39)

Standard InChI Key:  RFYOMDAUTCQUDL-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: 545.59

Molecular Weight (Monoisotopic): 545.2351

AlogP: 4.71

#Rotatable Bonds: 8

Polar Surface Area: 95.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 5.68

CX LogP: 4.15

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -2.19

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