N1,N1'-(1S,1'S,2S,2'S)-2,2'-(butane-1,4-diylbis(azanediyl))bis(methylene)bis(cyclopropane-2,1-diyl)bis(methylene)bis(N4-ethylbutane-1,4-diamine)

ID: ALA550622

Chembl Id: CHEMBL550622

PubChem CID: 45270427

Max Phase: Preclinical

Molecular Formula: C26H56N6

Molecular Weight: 452.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCCCCNC[C@H]1C[C@@H]1CNCCCCNC[C@H]1C[C@@H]1CNCCCCNCC

Standard InChI:  InChI=1S/C26H56N6/c1-3-27-11-5-7-13-29-19-23-17-25(23)21-31-15-9-10-16-32-22-26-18-24(26)20-30-14-8-6-12-28-4-2/h23-32H,3-22H2,1-2H3/t23-,24-,25-,26-/m1/s1

Standard InChI Key:  ZABSGYSVDMBLTO-VEYUFSJPSA-N

Alternative Forms

1. Parent:

   

   ALA550622

   N-ethyl-N'-[[(1S,2S)-2-[[4-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine

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: 452.78

Molecular Weight (Monoisotopic): 452.4566

AlogP: 2.18

#Rotatable Bonds: 25

Polar Surface Area: 72.18

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.51

CX LogP: 1.23

CX LogD: -16.63

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.12

Np Likeness Score: 0.27

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]

Source

Source(1):

• Scientific Literature