ID: ALA5266240

Max Phase: Preclinical

Molecular Formula: C31H33F2N7O2

Molecular Weight: 573.65

Representations

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

Standard InChI:  InChI=1S/C31H33F2N7O2/c1-20-9-11-39(12-10-20)29-8-7-24(17-28(29)31(42)38(2)3)34-18-26-19-40(37-36-26)27-6-4-5-25(16-27)35-30(41)21-13-22(32)15-23(33)14-21/h4-8,13-17,19-20,34H,9-12,18H2,1-3H3,(H,35,41)

Standard InChI Key:  FEQPYRANOIEPTO-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: 573.65

Molecular Weight (Monoisotopic): 573.2664

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 95.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.93

CX Basic pKa: 6.31

CX LogP: 4.88

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -2.15

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