N1,N1'-(2,2'-disulfanediylbis(ethane-2,1-diyl))dipentane-1,5-diamine

ID: ALA3277614

Cas Number: 33986-11-7

PubChem CID: 171000

Max Phase: Preclinical

Molecular Formula: C14H34N4S2

Molecular Weight: 322.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCNCCSSCCNCCCCCN

Standard InChI:  InChI=1S/C14H34N4S2/c15-7-3-1-5-9-17-11-13-19-20-14-12-18-10-6-2-4-8-16/h17-18H,1-16H2

Standard InChI Key:  JGQQHHPUDOBAIV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6604   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -0.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -1.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6630   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -1.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3277614

   1,5-Pentanediamine, N,N''-(dithiodi-2,1-ethanediyl)bis-

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: 322.59

Molecular Weight (Monoisotopic): 322.2225

AlogP: 1.81

#Rotatable Bonds: 17

Polar Surface Area: 76.10

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.67

CX LogP: 0.56

CX LogD: -9.45

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.24

Np Likeness Score: 0.15

References

1. Melchiorre C, Yong MS, Benfey BG, Belleau B..  (1978)  Molecular properties of the adrenergic alpha receptor. 2. Optimum covalent inhibition by two different prototypes of polyamine disulfides.,  21  (11): [PMID:31477] [10.1021/jm00209a007]

Source

Source(1):

• Scientific Literature