ID: ALA4753665

Max Phase: Preclinical

Molecular Formula: C39H39BF2N4O4

Molecular Weight: 676.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=CC(C)=[N+]2C1=C(c1ccc(NC(=O)c3ccc(C(c4cc5c(cc4O)OCO5)N4CCCCC4)cc3)cc1)c1c(C)cc(C)n1[B-]2(F)F

Standard InChI:  InChI=1S/C39H39BF2N4O4/c1-23-18-25(3)45-36(23)35(37-24(2)19-26(4)46(37)40(45,41)42)27-12-14-30(15-13-27)43-39(48)29-10-8-28(9-11-29)38(44-16-6-5-7-17-44)31-20-33-34(21-32(31)47)50-22-49-33/h8-15,18-21,38,47H,5-7,16-17,22H2,1-4H3,(H,43,48)

Standard InChI Key:  MIXVEZHCYAGNQM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 676.57

Molecular Weight (Monoisotopic): 676.3032

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Shergalis A,Xue D,Gharbia FZ,Driks H,Shrestha B,Tanweer A,Cromer K,Ljungman M,Neamati N.  (2020)  Characterization of Aminobenzylphenols as Protein Disulfide Isomerase Inhibitors in Glioblastoma Cell Lines.,  63  (18): [PMID:32830969] [10.1021/acs.jmedchem.0c00728]

Source

Source(1):

• Scientific Literature