ID: ALA4640312

Max Phase: Preclinical

Molecular Formula: C25H23N3O

Molecular Weight: 381.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2cccc(NCCCOc3cccc4[nH]c5ccccc5c34)c2n1

Standard InChI:  InChI=1S/C25H23N3O/c1-17-13-14-18-7-4-11-22(25(18)27-17)26-15-6-16-29-23-12-5-10-21-24(23)19-8-2-3-9-20(19)28-21/h2-5,7-14,26,28H,6,15-16H2,1H3

Standard InChI Key:  LGDNAUZHHRDGQI-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: 381.48

Molecular Weight (Monoisotopic): 381.1841

AlogP: 6.06

#Rotatable Bonds: 6

Polar Surface Area: 49.94

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.61

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -0.74

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