ID: ALA35633

Max Phase: Preclinical

Molecular Formula: C10H25N3

Molecular Weight: 187.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCCCNCCCCCN

Standard InChI:  InChI=1S/C10H25N3/c11-7-3-1-5-9-13-10-6-2-4-8-12/h13H,1-12H2

Standard InChI Key:  LQKGNRMGQFTFIU-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: 187.33

Molecular Weight (Monoisotopic): 187.2048

AlogP: 0.83

#Rotatable Bonds: 10

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.95

CX LogP: 0.26

CX LogD: -7.94

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.44

Np Likeness Score: 0.21

References

1. Bergeron RJ, Feng Y, Weimar WR, McManis JS, Dimova H, Porter C, Raisler B, Phanstiel O..  (1997)  A comparison of structure-activity relationships between spermidine and spermine analogue antineoplastics.,  40  (10): [PMID:9154970] [10.1021/jm960849j]

2. Lee YB, Park MH, Folk JE..  (1995)  Diamine and triamine analogs and derivatives as inhibitors of deoxyhypusine synthase: synthesis and biological activity.,  38  (16): [PMID:7636868] [10.1021/jm00016a008]

3. Covassin L, Desjardins M, Soulet D, Charest-Gaudreault R, Audette M, Poulin R..  (2003)  Xylylated dimers of putrescine and polyamines: influence of the polyamine backbone on spermidine transport inhibition.,  13  (19): [PMID:12951106] [10.1016/s0960-894x(03)00668-1]

4. Bergeron RJ, Weimar WR, Müller R, Zimmerman CO, McCosar BH, Yao H, Smith RE..  (1998)  Effect of polyamine analogues on hypusine content in JURKAT T-cells.,  41  (20): [PMID:9748365] [10.1021/jm980390o]

Source

Source(1):

• Scientific Literature