ID: ALA4751539

Max Phase: Preclinical

Molecular Formula: C42H44BF2N5O5

Molecular Weight: 747.65

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C42H44BF2N5O5/c1-25-20-27(3)49-38(25)37(39-26(2)21-28(4)50(39)43(49,44)45)29-8-12-31(13-9-29)41(52)46-16-17-47-42(53)32-14-10-30(11-15-32)40(48-18-6-5-7-19-48)33-22-35-36(23-34(33)51)55-24-54-35/h8-15,20-23,40,51H,5-7,16-19,24H2,1-4H3,(H,46,52)(H,47,53)

Standard InChI Key:  ZENSIVFDQSTIJB-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: 747.65

Molecular Weight (Monoisotopic): 747.3404

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