ID: ALA5285159

Max Phase: Preclinical

Molecular Formula: C32H33F2N7O3

Molecular Weight: 601.66

Representations

Canonical SMILES:  O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCC4)c3)nn2)c1)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C32H33F2N7O3/c33-22-14-21(15-23(34)16-22)31(43)36-25-4-3-5-27(17-25)41-20-26(37-38-41)19-35-24-6-7-30(39-12-8-28(42)9-13-39)29(18-24)32(44)40-10-1-2-11-40/h3-7,14-18,20,28,35,42H,1-2,8-13,19H2,(H,36,43)

Standard InChI Key:  PEDODHFPRFORDN-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: 601.66

Molecular Weight (Monoisotopic): 601.2613

AlogP: 4.61

#Rotatable Bonds: 8

Polar Surface Area: 115.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.91

CX Basic pKa: 5.79

CX LogP: 3.46

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -1.94

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