ID: ALA5285273

Max Phase: Preclinical

Molecular Formula: C16H20Cl2N2O

Molecular Weight: 327.25

Representations

Canonical SMILES:  CN(C)CCCNCc1ccc(-c2ccc(Cl)cc2Cl)o1

Standard InChI:  InChI=1S/C16H20Cl2N2O/c1-20(2)9-3-8-19-11-13-5-7-16(21-13)14-6-4-12(17)10-15(14)18/h4-7,10,19H,3,8-9,11H2,1-2H3

Standard InChI Key:  REGGAOJEQONVIJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 327.25

Molecular Weight (Monoisotopic): 326.0953

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 28.41

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 3.45

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.49

References

1. Braga SFP, Santos VC, Vieira RP, Silva EBD, Monti L, Krake SH, Martinez PDG, Dias LC, Caffrey CR, Siqueira-Neto JL, de Oliveira RB, Ferreira RS..  (2022)  From rational design to serendipity: Discovery of novel thiosemicarbazones as potent trypanocidal compounds.,  244  [PMID:36343429] [10.1016/j.ejmech.2022.114876]

Source

Source(1):

• Scientific Literature