ID: ALA4579190

Max Phase: Preclinical

Molecular Formula: C30H47Cl3F3N5O

Molecular Weight: 547.71

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.Cl.N=C(NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H44F3N5O.3ClH/c31-30(32,33)27-15-13-26(14-16-27)25-36-29(34)35-17-7-9-19-38-22-20-37(21-23-38)18-8-2-1-3-10-24-39-28-11-5-4-6-12-28;;;/h4-6,11-16H,1-3,7-10,17-25H2,(H3,34,35,36);3*1H

Standard InChI Key:  AXTAIFWVJGOPOM-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: 547.71

Molecular Weight (Monoisotopic): 547.3498

AlogP: 5.75

#Rotatable Bonds: 16

Polar Surface Area: 63.62

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 12.02

CX LogP: 5.92

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -0.82

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