ID: ALA2441942

Max Phase: Preclinical

Molecular Formula: C19H31Cl2N3S

Molecular Weight: 367.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(NCCCCc1ccc(Cl)cc1)SCCCN1CCCCC1

Standard InChI:  InChI=1S/C19H30ClN3S.ClH/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23;/h8-11H,1-7,12-16H2,(H2,21,22);1H

Standard InChI Key:  BVWNOIVCPIMQND-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: 367.99

Molecular Weight (Monoisotopic): 367.1849

AlogP: 4.80

#Rotatable Bonds: 9

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: 10.49

CX LogP: 5.02

CX LogD: 0.77

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: -1.00

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