ID: ALA4455502

Max Phase: Preclinical

Molecular Formula: C35H43F3N6O4

Molecular Weight: 668.76

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1

Standard InChI:  InChI=1S/C35H43F3N6O4/c1-46-32-21-28(42-15-11-27(12-16-42)43-17-19-47-20-18-43)6-9-31(32)41-33-22-29(10-13-39-33)44-14-2-3-26(24-44)34(45)40-23-25-4-7-30(8-5-25)48-35(36,37)38/h4-10,13,21-22,26-27H,2-3,11-12,14-20,23-24H2,1H3,(H,39,41)(H,40,45)/t26-/m0/s1

Standard InChI Key:  KZDFKXHSGQQXNG-SANMLTNESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 668.76

Molecular Weight (Monoisotopic): 668.3298

AlogP: 5.57

#Rotatable Bonds: 10

Polar Surface Area: 91.43

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.35

CX LogP: 5.46

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.29

Np Likeness Score: -1.50

References

1. Liu S, Jiang Y, Yan R, Li Z, Wan S, Zhang T, Wu X, Hou J, Zhu Z, Tian Y, Zhang J..  (2019)  Design, synthesis and biological evaluations of 2-amino-4-(1-piperidine) pyridine derivatives as novel anti crizotinib-resistant ALK/ROS1 dual inhibitors.,  179  [PMID:31260890] [10.1016/j.ejmech.2019.06.043]

Source

Source(1):

• Scientific Literature