ID: ALA4633203

Max Phase: Preclinical

Molecular Formula: C22H25NO4

Molecular Weight: 367.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1OCCNCC(O)COc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C22H25NO4/c1-25-21-8-4-5-9-22(21)26-13-12-23-15-19(24)16-27-20-11-10-17-6-2-3-7-18(17)14-20/h2-11,14,19,23-24H,12-13,15-16H2,1H3

Standard InChI Key:  LEAUIRWWNWPBDL-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: 367.45

Molecular Weight (Monoisotopic): 367.1784

AlogP: 3.26

#Rotatable Bonds: 10

Polar Surface Area: 59.95

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.74

CX LogP: 3.30

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.45

References

1. Chang Q, Long J, Hu L, Chen Z, Li Q, Hu G..  (2020)  Drug repurposing and rediscovery: Design, synthesis and preliminary biological evaluation of 1-arylamino-3-aryloxypropan-2-ols as anti-melanoma agents.,  28  (9): [PMID:32216987] [10.1016/j.bmc.2020.115404]

Source

Source(1):

• Scientific Literature