ID: ALA4796273

Max Phase: Preclinical

Molecular Formula: C34H28F2N6O2

Molecular Weight: 590.63

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1c(C(c2ccc(F)cc2)N2CCN(C(c3ccc(F)cc3)c3ccc4cncnc4c3O)CC2)ccc2cncnc12

Standard InChI:  InChI=1S/C34H28F2N6O2/c35-25-7-1-21(2-8-25)31(27-11-5-23-17-37-19-39-29(23)33(27)43)41-13-15-42(16-14-41)32(22-3-9-26(36)10-4-22)28-12-6-24-18-38-20-40-30(24)34(28)44/h1-12,17-20,31-32,43-44H,13-16H2

Standard InChI Key:  RTYBHRAALOEFDW-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: 590.63

Molecular Weight (Monoisotopic): 590.2242

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 98.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.06

CX Basic pKa: 8.32

CX LogP: 4.71

CX LogD: 4.78

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -0.65

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