ID: ALA2441940

Max Phase: Preclinical

Molecular Formula: C17H27Cl2N3S

Molecular Weight: 339.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(NCCc1ccc(Cl)cc1)SCCCN1CCCCC1

Standard InChI:  InChI=1S/C17H26ClN3S.ClH/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21;/h5-8H,1-4,9-14H2,(H2,19,20);1H

Standard InChI Key:  OKNYMRKGPYUCFA-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: 339.94

Molecular Weight (Monoisotopic): 339.1536

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 39.12

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.41

CX LogP: 4.13

CX LogD: -0.10

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -1.15

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