ID: ALA4591503

Max Phase: Preclinical

Molecular Formula: C30H48Cl2N2O2

Molecular Weight: 466.71

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.c1ccc(OCCCCCCCN2CCN(CCCCCCCOc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C30H46N2O2.2ClH/c1(5-15-27-33-29-17-9-7-10-18-29)3-13-21-31-23-25-32(26-24-31)22-14-4-2-6-16-28-34-30-19-11-8-12-20-30;;/h7-12,17-20H,1-6,13-16,21-28H2;2*1H

Standard InChI Key:  ARHFBDFEMSATAE-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: 466.71

Molecular Weight (Monoisotopic): 466.3559

AlogP: 6.66

#Rotatable Bonds: 18

Polar Surface Area: 24.94

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.67

CX LogP: 7.15

CX LogD: 5.85

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.53

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