ID: ALA5278823

Max Phase: Preclinical

Molecular Formula: C33H35F2N7O3

Molecular Weight: 615.69

Representations

Canonical SMILES:  CC1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCOCC2)CC1

Standard InChI:  InChI=1S/C33H35F2N7O3/c1-22-7-9-40(10-8-22)31-6-5-26(19-30(31)33(44)41-11-13-45-14-12-41)36-20-28-21-42(39-38-28)29-4-2-3-27(18-29)37-32(43)23-15-24(34)17-25(35)16-23/h2-6,15-19,21-22,36H,7-14,20H2,1H3,(H,37,43)

Standard InChI Key:  DOILXTZHKLWVMD-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: 615.69

Molecular Weight (Monoisotopic): 615.2769

AlogP: 5.12

#Rotatable Bonds: 8

Polar Surface Area: 104.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa: 6.29

CX LogP: 4.66

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.28

Np Likeness Score: -2.16

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