ID: ALA1974113

Max Phase: Phase

Molecular Formula: C23H28N2O3

Molecular Weight: 380.49

Molecule Type: Small molecule

Representations

Synonyms (2): R 5385 | R-5385
Synonyms from Alternative Forms(2):

Canonical SMILES:  CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1

Standard InChI:  InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26)

Standard InChI Key:  WSWPNPUMDWOKAR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.49

Molecular Weight (Monoisotopic): 380.2100

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: 2.57

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.87

Np Likeness Score: -0.53

References

1. PubChem BioAssay data set, 

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. PubChem BioAssay data set, 

4. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(3):

• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• IMI-CARE SARS-CoV-2 Data