ID: ALA4579481

Max Phase: Preclinical

Molecular Formula: C22H23N3O3

Molecular Weight: 377.44

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2cc(CCCOC(=O)/C=C/c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C22H23N3O3/c1-27-21-12-9-19(10-13-21)16-25-17-20(23-24-25)8-5-15-28-22(26)14-11-18-6-3-2-4-7-18/h2-4,6-7,9-14,17H,5,8,15-16H2,1H3/b14-11+

Standard InChI Key:  BQDVYDCOHGTNSJ-SDNWHVSQSA-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: 377.44

Molecular Weight (Monoisotopic): 377.1739

AlogP: 3.52

#Rotatable Bonds: 9

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.32

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.84

References

1. Rodrigues MP, Tomaz DC, Ângelo de Souza L, Onofre TS, Aquiles de Menezes W, Almeida-Silva J, Suarez-Fontes AM, Rogéria de Almeida M, Manoel da Silva A, Bressan GC, Vannier-Santos MA, Rangel Fietto JL, Teixeira RR..  (2019)  Synthesis of cinnamic acid derivatives and leishmanicidal activity against Leishmania braziliensis.,  183  [PMID:31542714] [10.1016/j.ejmech.2019.111688]

Source

Source(1):

• Scientific Literature