8-tridecyl-1,5,9,13-tetraazacycloheptadecan-6-one

ID: ALA562156

Chembl Id: CHEMBL562156

PubChem CID: 5315523

Max Phase: Preclinical

Molecular Formula: C26H54N4O

Molecular Weight: 438.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Budmunchiamine L4 | Budmunchiamine L4|CHEMBL562156|SCHEMBL6308865

Canonical SMILES:  CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1

Standard InChI:  InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31)

Standard InChI Key:  BIJLNPCGAYTFAD-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA562156

   1,5,9,13-Tetraazacycloheptadecan-6-one, 8-tridecyl-, trihydrochloride

2. Parent:

   

   ALA562156

   BUDMUNCHIAMINE L4

Molecule Features

Natural Product: Yes

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: 438.75

Molecular Weight (Monoisotopic): 438.4298

AlogP: 4.91

#Rotatable Bonds: 12

Polar Surface Area: 65.19

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.44

CX LogP: 4.57

CX LogD: -0.49

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: 0.69

References

1. Casero RA, Woster PM..  (2009)  Recent advances in the development of polyamine analogues as antitumor agents.,  52  (15): [PMID:19534534] [10.1021/jm900187v]

2. Kaur K, Jain M, Kaur T, Jain R..  (2009)  Antimalarials from nature.,  17  (9): [PMID:19299148] [10.1016/j.bmc.2009.02.050]

Source

Source(1):

• Scientific Literature