ID: ALA4799930

Max Phase: Preclinical

Molecular Formula: C19H20FNO3

Molecular Weight: 329.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCCCC1)OCO2

Standard InChI:  InChI=1S/C19H20FNO3/c20-14-6-4-13(5-7-14)19(21-8-2-1-3-9-21)15-10-17-18(11-16(15)22)24-12-23-17/h4-7,10-11,19,22H,1-3,8-9,12H2

Standard InChI Key:  YMCLEFJCNNJAEA-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: 329.37

Molecular Weight (Monoisotopic): 329.1427

AlogP: 3.84

#Rotatable Bonds: 3

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa: 8.12

CX LogP: 3.54

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.93

Np Likeness Score: -0.60

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