ID: ALA4649826

Max Phase: Preclinical

Molecular Formula: C28H26N2O

Molecular Weight: 406.53

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(-c2ccc(CNCCCOc3cccc4[nH]c5ccccc5c34)cc2)cc1

Standard InChI:  InChI=1S/C28H26N2O/c1-2-8-22(9-3-1)23-16-14-21(15-17-23)20-29-18-7-19-31-27-13-6-12-26-28(27)24-10-4-5-11-25(24)30-26/h1-6,8-17,29-30H,7,18-20H2

Standard InChI Key:  URSSTNZHJLMPTL-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: 406.53

Molecular Weight (Monoisotopic): 406.2045

AlogP: 6.55

#Rotatable Bonds: 8

Polar Surface Area: 37.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 6.00

CX LogD: 4.23

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.32

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