ID: ALA2441946

Max Phase: Preclinical

Molecular Formula: C18H37ClN4S

Molecular Weight: 340.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(NCCCCN1CCCCC1)SCCCN1CCCCC1

Standard InChI:  InChI=1S/C18H36N4S.ClH/c19-18(23-17-9-16-22-13-6-2-7-14-22)20-10-3-8-15-21-11-4-1-5-12-21;/h1-17H2,(H2,19,20);1H

Standard InChI Key:  RLBXUBOYXQLGSK-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: 340.58

Molecular Weight (Monoisotopic): 340.2661

AlogP: 3.39

#Rotatable Bonds: 9

Polar Surface Area: 42.36

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.61

CX LogP: 2.96

CX LogD: -3.83

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.38

Np Likeness Score: -0.83

References

1. Harusawa S, Sawada K, Magata T, Yoneyama H, Araki L, Usami Y, Hatano K, Yamamoto K, Yamamoto D, Yamatodani A..  (2013)  Synthesis and evaluation of N-alkyl-S-[3-(piperidin-1-yl)propyl]isothioureas: high affinity and human/rat species-selective histamine H(3) receptor antagonists.,  23  (23): [PMID:24140447] [10.1016/j.bmcl.2013.09.052]

Source

Source(1):

• Scientific Literature