ID: ALA5290386

Max Phase: Preclinical

Molecular Formula: C30H32F2N8O2

Molecular Weight: 574.64

Representations

Canonical SMILES:  CN1CCN(c2ccc(NCc3cn(-c4cccc(NC(=O)c5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N(C)C)CC1

Standard InChI:  InChI=1S/C30H32F2N8O2/c1-37(2)30(42)27-17-23(7-8-28(27)39-11-9-38(3)10-12-39)33-18-25-19-40(36-35-25)26-6-4-5-24(16-26)34-29(41)20-13-21(31)15-22(32)14-20/h4-8,13-17,19,33H,9-12,18H2,1-3H3,(H,34,41)

Standard InChI Key:  IEXNNAHWHGVUSY-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: 574.64

Molecular Weight (Monoisotopic): 574.2616

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 98.63

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: 7.71

CX LogP: 3.59

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -2.21

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