ID: ALA4089236

Max Phase: Preclinical

Molecular Formula: C16H17BrN2O2S

Molecular Weight: 300.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.COC(=O)/C(=C/c1ccc2ccccc2c1)CSC(=N)N

Standard InChI:  InChI=1S/C16H16N2O2S.BrH/c1-20-15(19)14(10-21-16(17)18)9-11-6-7-12-4-2-3-5-13(12)8-11;/h2-9H,10H2,1H3,(H3,17,18);1H/b14-9+;

Standard InChI Key:  BELISNGYHBFTGL-KYIGKLDSSA-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: 300.38

Molecular Weight (Monoisotopic): 300.0932

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 76.17

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.53

CX LogP: 3.45

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.39

Np Likeness Score: 0.04

References

1. Ferreira M, Assunção LS, Silva AH, Filippin-Monteiro FB, Creczynski-Pasa TB, Sá MM..  (2017)  Allylic isothiouronium salts: The discovery of a novel class of thiourea analogues with antitumor activity.,  129  [PMID:28222315] [10.1016/j.ejmech.2017.02.013]

Source

Source(1):

• Scientific Literature