ID: ALA5268545

Max Phase: Preclinical

Molecular Formula: C30H31F2N7O3

Molecular Weight: 575.62

Representations

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

Standard InChI:  InChI=1S/C30H31F2N7O3/c31-21-13-20(14-22(32)15-21)29(41)35-24-5-4-6-26(16-24)39-19-25(36-37-39)18-34-23-7-8-28(33-9-12-40)27(17-23)30(42)38-10-2-1-3-11-38/h4-8,13-17,19,33-34,40H,1-3,9-12,18H2,(H,35,41)

Standard InChI Key:  PQGWYGNPFALKNF-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: 575.62

Molecular Weight (Monoisotopic): 575.2456

AlogP: 4.44

#Rotatable Bonds: 10

Polar Surface Area: 124.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.92

CX Basic pKa: 4.41

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -2.04

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