ID: ALA538353

Max Phase: Preclinical

Molecular Formula: C10H18Cl2N2S2

Molecular Weight: 228.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSc1cncc(SCC)c1CN.Cl.Cl

Standard InChI:  InChI=1S/C10H16N2S2.2ClH/c1-3-13-9-6-12-7-10(14-4-2)8(9)5-11;;/h6-7H,3-5,11H2,1-2H3;2*1H

Standard InChI Key:  JTRZZJDUUBKPAB-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: 228.39

Molecular Weight (Monoisotopic): 228.0755

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 38.91

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 1.64

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: -0.91

References

1. Bertini V, Buffoni F, Ignesti G, Picci N, Trombino S, Iemma F, Alfei S, Pocci M, Lucchesini F, De Munno A..  (2005)  Alkylamino derivatives of 4-aminomethylpyridine as inhibitors of copper-containing amine oxidases.,  48  (3): [PMID:15689151] [10.1021/jm0408316]

Source

Source(1):

• Scientific Literature