ID: ALA39594

Max Phase: Preclinical

Molecular Formula: C16H36N2

Molecular Weight: 256.48

Molecule Type: Small molecule

Representations

Synonyms (1): Hexadecane-1,2-Diamine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCCCCCCCC(N)CN

Standard InChI:  InChI=1S/C16H36N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16H,2-15,17-18H2,1H3

Standard InChI Key:  PWJWNZBLKWYLPP-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

Properties

Molecular Weight: 256.48

Molecular Weight (Monoisotopic): 256.2878

AlogP: 4.36

#Rotatable Bonds: 14

Polar Surface Area: 52.04

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.84

CX LogP: 4.85

CX LogD: 2.31

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.45

Np Likeness Score: 0.63

References

1. Kokotos G, Theodorou V, Constantinou-Kokotou V, Gibbons WA, Roussakis C..  (1998)  Synthesis and in vitro cytotoxicity of lipophilic platinum(II) complexes.,  8  (12): [PMID:9873383] [10.1016/s0960-894x(98)00256-x]

2. del Olmo E, Macho A, Alves M, López JL, el Banoua F, Muñoz E, San Feliciano A..  (2002)  Long-chain aminoalcohol and diamine derivatives induce apoptosis through a caspase-3 dependent pathway.,  12  (18): [PMID:12182874] [10.1016/s0960-894x(02)00476-6]

3. del Olmo E, Alves M, López JL, Inchaustti A, Yaluff G, Rojas de Arias A, San Feliciano A..  (2002)  Leishmanicidal activity of some aliphatic diamines and amino-alcohols.,  12  (4): [PMID:11844694] [10.1016/s0960-894x(01)00837-x]

4. Padrón JM, Martin VS, Hadjipavlou-Litina D, Noula C, Constantinou-Kokotou V, Peters GJ, Kokotos G..  (1999)  Synthesis, in vitro cytotoxicity and in vivo anti-inflammatory activity of long chain 3-amino-1,2-diols.,  9  (6): [PMID:10206543] [10.1016/s0960-894x(99)00084-0]

5. del Olmo E, Plaza A, Muro A, Martínez-Fernández AR, Nogal-Ruiz JJ, López-Pérez JL, Feliciano AS..  (2006)  Synthesis and evaluation of some lipidic aminoalcohols and diamines as immunomodulators.,  16  (23): [PMID:17000108] [10.1016/j.bmcl.2006.08.113]

6. Del Olmo E, Molina-Salinas GM, Escarcena R, Alves M, López-Pérez JL, Hernandez-Pando R, Said-Fernández S, Feliciano AS..  (2009)  Simple dihydrosphyngosine analogues with potent activity against MDR-Mycobacterium tuberculosis.,  19  (19): [PMID:19703769] [10.1016/j.bmcl.2009.07.147]

7. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R..  (2017)  Polyamine-based analogs and conjugates as antikinetoplastid agents.,  139  [PMID:28886510] [10.1016/j.ejmech.2017.08.014]

Source

Source(1):

• Scientific Literature