ID: ALA2297883

Max Phase: Preclinical

Molecular Formula: C23H39Br3N4S

Molecular Weight: 400.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.Br.Br.CCCN1CCN(c2nc(CCN(C)CCCCc3ccccc3)cs2)CC1

Standard InChI:  InChI=1S/C23H36N4S.3BrH/c1-3-13-26-16-18-27(19-17-26)23-24-22(20-28-23)12-15-25(2)14-8-7-11-21-9-5-4-6-10-21;;;/h4-6,9-10,20H,3,7-8,11-19H2,1-2H3;3*1H

Standard InChI Key:  XFTHXZRZRDPMGY-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: 400.64

Molecular Weight (Monoisotopic): 400.2661

AlogP: 4.17

#Rotatable Bonds: 11

Polar Surface Area: 22.61

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.14

CX LogP: 5.31

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.74

References

1. Guryn R, Staszewski M, Walczyński K..  (2013)  Non-imidazole histamine H3 ligands: part V. synthesis and preliminary pharmacological investigation of 1-[2-thiazol-4-yl- and 1-[2-thiazol-5-yl-(2-aminoethyl)]-4-n-propylpiperazine derivatives.,  22  (8): [PMID:23807824] [10.1007/s00044-012-0372-8]

Source

Source(1):

• Scientific Literature