ID: ALA4517581

Max Phase: Preclinical

Molecular Formula: C30H47Cl3N6O

Molecular Weight: 504.72

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1

Standard InChI:  InChI=1S/C30H44N6O.3ClH/c31-27-33-30(32)36(26-28-14-6-4-7-15-28)20-12-11-19-35-23-21-34(22-24-35)18-10-2-1-3-13-25-37-29-16-8-5-9-17-29;;;/h4-9,14-17H,1-3,10-13,18-26H2,(H2,32,33);3*1H

Standard InChI Key:  XDKVCRQANZIJEJ-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: 504.72

Molecular Weight (Monoisotopic): 504.3577

AlogP: 4.71

#Rotatable Bonds: 16

Polar Surface Area: 81.12

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.63

CX LogP: 5.23

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -0.97

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