N1-(3-Aminopropyl)-N3-(cyclopentadecylmethyl)propane-1,3-diamine trihydrochloride

ID: ALA3260561

Chembl Id: CHEMBL3260561

PubChem CID: 90675692

Max Phase: Preclinical

Molecular Formula: C22H48ClN3

Molecular Weight: 353.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCCNCCCNCC1CCCCCCCCCCCCCC1

Standard InChI:  InChI=1S/C22H47N3.ClH/c23-17-13-18-24-19-14-20-25-21-22-15-11-9-7-5-3-1-2-4-6-8-10-12-16-22;/h22,24-25H,1-21,23H2;1H

Standard InChI Key:  NYVBHJOBSPGZKY-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: 353.64

Molecular Weight (Monoisotopic): 353.3770

AlogP: 5.00

#Rotatable Bonds: 9

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: 10.73

CX LogP: 4.88

CX LogD: -0.46

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: 0.05

References

1. Muth A, Pandey V, Kaur N, Wason M, Baker C, Han X, Johnson TR, Altomare DA, Phanstiel O..  (2014)  Synthesis and biological evaluation of antimetastatic agents predicated upon dihydromotuporamine C and its carbocyclic derivatives.,  57  (10): [PMID:24784222] [10.1021/jm401906v]

Source

Source(1):

• Scientific Literature