ID: ALA4282129

Max Phase: Preclinical

Molecular Formula: C17H21NO

Molecular Weight: 255.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(CNCCCc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C17H21NO/c19-17(16-11-5-2-6-12-16)14-18-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12,17-19H,7,10,13-14H2

Standard InChI Key:  RGPGRFUHKBXJLQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 255.36

Molecular Weight (Monoisotopic): 255.1623

AlogP: 2.94

#Rotatable Bonds: 7

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.71

CX LogP: 3.36

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.27

References

1. Vaidergorn MM, Carneiro ZA, Lopes CD, de Albuquerque S, Reis FCC, Nikolaou S, Mello JFRE, Genesi GL, Trossini GHG, Ganesan A, Emery FS..  (2018)  β-amino alcohols and their respective 2-phenyl-N-alkyl aziridines as potential DNA minor groove binders.,  157  [PMID:30125724] [10.1016/j.ejmech.2018.07.055]

Source

Source(1):

• Scientific Literature