ID: ALA4514561

Max Phase: Preclinical

Molecular Formula: C30H46Cl4F6N8

Molecular Weight: 628.71

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cl.Cl.Cl.N=C(N)N(CCCCN1CCN(CCCCN(Cc2ccc(C(F)(F)F)cc2)C(=N)N)CC1)Cc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H42F6N8.4ClH/c31-29(32,33)25-9-5-23(6-10-25)21-43(27(37)38)15-3-1-13-41-17-19-42(20-18-41)14-2-4-16-44(28(39)40)22-24-7-11-26(12-8-24)30(34,35)36;;;;/h5-12H,1-4,13-22H2,(H3,37,38)(H3,39,40);4*1H

Standard InChI Key:  BQEUDUCJVHZQBC-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: 628.71

Molecular Weight (Monoisotopic): 628.3437

AlogP: 4.99

#Rotatable Bonds: 14

Polar Surface Area: 112.70

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 12.25

CX LogP: 4.66

CX LogD: -1.27

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -0.67

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