ID: ALA4646099

Max Phase: Preclinical

Molecular Formula: C28H26N2O2

Molecular Weight: 422.53

Molecule Type: Unknown

Representations

Canonical SMILES:  O[C@@H](CNCc1ccc(-c2ccccc2)cc1)COc1cccc2[nH]c3ccccc3c12

Standard InChI:  InChI=1S/C28H26N2O2/c31-23(18-29-17-20-13-15-22(16-14-20)21-7-2-1-3-8-21)19-32-27-12-6-11-26-28(27)24-9-4-5-10-25(24)30-26/h1-16,23,29-31H,17-19H2/t23-/m0/s1

Standard InChI Key:  MZJRCUVNSQPNBZ-QHCPKHFHSA-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: 422.53

Molecular Weight (Monoisotopic): 422.1994

AlogP: 5.52

#Rotatable Bonds: 8

Polar Surface Area: 57.28

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.61

CX LogP: 5.31

CX LogD: 4.08

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.30

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