ID: ALA2441945

Max Phase: Preclinical

Molecular Formula: C20H31ClN4S

Molecular Weight: 358.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N#Cc1ccc(CCCCNC(=N)SCCCN2CCCCC2)cc1

Standard InChI:  InChI=1S/C20H30N4S.ClH/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24;/h8-11H,1-7,12-16H2,(H2,22,23);1H

Standard InChI Key:  ARUBAFYNNIAHIR-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: 358.56

Molecular Weight (Monoisotopic): 358.2191

AlogP: 4.01

#Rotatable Bonds: 9

Polar Surface Area: 62.91

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: 10.49

CX LogP: 4.27

CX LogD: 0.02

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -1.12

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