ID: ALA4527122

Max Phase: Preclinical

Molecular Formula: C15H22N2O2S

Molecular Weight: 294.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCNC(=S)NCc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C15H22N2O2S/c1-2-3-4-5-8-16-15(20)17-10-12-6-7-13-14(9-12)19-11-18-13/h6-7,9H,2-5,8,10-11H2,1H3,(H2,16,17,20)

Standard InChI Key:  IKBHNADYMMDTRR-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: 294.42

Molecular Weight (Monoisotopic): 294.1402

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 42.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.84

References

1. Pereira GJV, Tavares MT, Azevedo RA, Martins BB, Cunha MR, Bhardwaj R, Cury Y, Zambelli VO, Barbosa EG, Hediger MA, Parise-Filho R..  (2019)  Capsaicin-like analogue induced selective apoptosis in A2058 melanoma cells: Design, synthesis and molecular modeling.,  27  (13): [PMID:31104785] [10.1016/j.bmc.2019.05.020]

Source

Source(1):

• Scientific Literature