ID: ALA2022331

Max Phase: Preclinical

Molecular Formula: C16H17NO3

Molecular Weight: 271.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(O)=C(CNC2CCCC2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C16H17NO3/c18-14-11-7-3-4-8-12(11)15(19)16(20)13(14)9-17-10-5-1-2-6-10/h3-4,7-8,10,17,20H,1-2,5-6,9H2

Standard InChI Key:  SSKKYMSXQBQWRI-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: 271.32

Molecular Weight (Monoisotopic): 271.1208

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.98

CX Basic pKa: 9.01

CX LogP: -0.66

CX LogD: -0.66

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: 0.33

References

1. da Silva Júnior EN, de Melo IM, Diogo EB, Costa VA, de Souza Filho JD, Valença WO, Camara CA, de Oliveira RN, de Araujo AS, Emery FS, dos Santos MR, de Simone CA, Menna-Barreto RF, de Castro SL..  (2012)  On the search for potential anti-Trypanosoma cruzi drugs: synthesis and biological evaluation of 2-hydroxy-3-methylamino and 1,2,3-triazolic naphthoquinoidal compounds obtained by click chemistry reactions.,  52  [PMID:22483633] [10.1016/j.ejmech.2012.03.039]

Source

Source(1):

• Scientific Literature