ID: ALA4482871

Max Phase: Preclinical

Molecular Formula: C29H48Cl3N5O

Molecular Weight: 479.71

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.Cl.N=C(NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1)NCc1ccccc1

Standard InChI:  InChI=1S/C29H45N5O.3ClH/c30-29(32-26-27-14-6-4-7-15-27)31-18-10-12-20-34-23-21-33(22-24-34)19-11-2-1-3-13-25-35-28-16-8-5-9-17-28;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H3,30,31,32);3*1H

Standard InChI Key:  GEDAFFSBLGCUJQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 479.71

Molecular Weight (Monoisotopic): 479.3624

AlogP: 4.73

#Rotatable Bonds: 16

Polar Surface Area: 63.62

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.31

CX LogP: 5.04

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -0.62

References

1. Staszewski M, Stasiak A, Karcz T, McNaught Flores D, Fogel WA, Kieć-Kononowicz K, Leurs R, Walczyński K..  (2019)  Design, synthesis, and in vitro and in vivo characterization of 1-{4-[4-(substituted)piperazin-1-yl]butyl}guanidines and their piperidine analogues as histamine H₃ receptor antagonists.,  10  (2): [PMID:30881612] [10.1039/C8MD00527C]

Source

Source(1):

• Scientific Literature