N1-(3-aminopropyl)-N3-cyclopentadecylpropane-1,3-diamine trihydrochloride

ID: ALA4065277

Chembl Id: CHEMBL4065277

PubChem CID: 137632212

Max Phase: Preclinical

Molecular Formula: C21H48Cl3N3

Molecular Weight: 339.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.NCCCNCCCNC1CCCCCCCCCCCCCC1

Standard InChI:  InChI=1S/C21H45N3.3ClH/c22-17-13-18-23-19-14-20-24-21-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21;;;/h21,23-24H,1-20,22H2;3*1H

Standard InChI Key:  YHWIHCWXNODDKJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.61

Molecular Weight (Monoisotopic): 339.3613

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 50.08

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.79

CX LogP: 4.57

CX LogD: -0.82

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: 0.01

References

1. Skruber K, Chaplin KJ, Phanstiel O..  (2017)  Synthesis and Bioevaluation of Macrocycle-Polyamine Conjugates as Cell Migration Inhibitors.,  60  (20): [PMID:28976754] [10.1021/acs.jmedchem.7b01222]

2. Douafer H, Andrieu V, Phanstiel O, Brunel JM..  (2019)  Antibiotic Adjuvants: Make Antibiotics Great Again!,  62  (19): [PMID:31063379] [10.1021/acs.jmedchem.8b01781]

Source

Source(1):

• Scientific Literature