ID: ALA4632553

Max Phase: Preclinical

Molecular Formula: C28H28N2O

Molecular Weight: 408.55

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(Nc2cccc(OCCCNCc3ccc(-c4ccccc4)cc3)c2)cc1

Standard InChI:  InChI=1S/C28H28N2O/c1-3-9-24(10-4-1)25-17-15-23(16-18-25)22-29-19-8-20-31-28-14-7-13-27(21-28)30-26-11-5-2-6-12-26/h1-7,9-18,21,29-30H,8,19-20,22H2

Standard InChI Key:  VNTSYKJVYBAMLJ-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: 408.55

Molecular Weight (Monoisotopic): 408.2202

AlogP: 6.66

#Rotatable Bonds: 10

Polar Surface Area: 33.29

Molecular Species: BASE

HBA: 3

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: 6.32

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.89

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