ID: ALA4550675

Max Phase: Preclinical

Molecular Formula: C25H33N3O5

Molecular Weight: 339.48

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)N(CCCCCCCOc1ccccc1)Cc1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C21H29N3O.C4H4O4/c22-21(23)24(18-19-12-6-4-7-13-19)16-10-2-1-3-11-17-25-20-14-8-5-9-15-20;5-3(6)1-2-4(7)8/h4-9,12-15H,1-3,10-11,16-18H2,(H3,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  KAYBTUCBPPQHNW-WLHGVMLRSA-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: 339.48

Molecular Weight (Monoisotopic): 339.2311

AlogP: 4.41

#Rotatable Bonds: 11

Polar Surface Area: 62.34

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.30

CX LogP: 4.58

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -0.57

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