N1-(naphthalen-2-ylmethyl)-N2-(pyridin-2-ylmethyl)-N1-(2-(pyridin-2-ylmethylamino)ethyl)ethane-1,2-diamine

ID: ALA4525323

PubChem CID: 60165592

Max Phase: Preclinical

Molecular Formula: C27H31N5

Molecular Weight: 425.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc3ccccc3c2)nc1

Standard InChI:  InChI=1S/C27H31N5/c1-2-8-25-19-23(11-12-24(25)7-1)22-32(17-15-28-20-26-9-3-5-13-30-26)18-16-29-21-27-10-4-6-14-31-27/h1-14,19,28-29H,15-18,20-22H2

Standard InChI Key:  JQZJBHLTWMYVSN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525323

   N'-(naphthalen-2-ylmethyl)-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

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

Calculated Properties

Molecular Weight: 425.58

Molecular Weight (Monoisotopic): 425.2579

AlogP: 4.01

#Rotatable Bonds: 12

Polar Surface Area: 53.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.58

CX LogP: 3.35

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.20

References

1. Galiana-Roselló C, Aceves-Luquero C, González J, Martínez-Camarena Á, Villalonga R, Fernández de Mattos S, Soriano C, Llinares J, García-España E, Villalonga P, González-Rosende ME..  (2020)  Toward a Rational Design of Polyamine-Based Zinc-Chelating Agents for Cancer Therapies.,  63  (3): [PMID:31935092] [10.1021/acs.jmedchem.9b01554]

Source

Source(1):

• Scientific Literature