ID: ALA4546027

Max Phase: Preclinical

Molecular Formula: C31H47Cl2F3N4O

Molecular Weight: 546.72

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.N=C(N)N(CCCCN1CCC(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C31H45F3N4O.2ClH/c32-31(33,34)28-16-14-27(15-17-28)25-38(30(35)36)21-9-8-20-37-22-18-26(19-23-37)11-5-2-1-3-10-24-39-29-12-6-4-7-13-29;;/h4,6-7,12-17,26H,1-3,5,8-11,18-25H2,(H3,35,36);2*1H

Standard InChI Key:  KLSRXJIIDDSGLV-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: 546.72

Molecular Weight (Monoisotopic): 546.3545

AlogP: 7.31

#Rotatable Bonds: 16

Polar Surface Area: 65.58

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.96

CX LogP: 7.20

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: -0.85

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