ID: ALA5280251

Max Phase: Preclinical

Molecular Formula: C31H31F2N7O3

Molecular Weight: 587.63

Representations

Canonical SMILES:  O=C(Nc1cccc(-n2cc(CNc3ccc(N4CC(O)C4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C31H31F2N7O3/c32-21-11-20(12-22(33)13-21)30(42)35-24-5-4-6-26(14-24)40-17-25(36-37-40)16-34-23-7-8-29(39-18-27(41)19-39)28(15-23)31(43)38-9-2-1-3-10-38/h4-8,11-15,17,27,34,41H,1-3,9-10,16,18-19H2,(H,35,42)

Standard InChI Key:  YVNLBZDKGHSKPK-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: 587.63

Molecular Weight (Monoisotopic): 587.2456

AlogP: 4.22

#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: 13.87

CX Basic pKa: 4.12

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -1.97

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