N1-(4-(1,5,9-triazacyclododecan-1-yl)butyl)butane-1,4-diamine

Names and Identifiers

Canonical SMILES: Cl.Cl.Cl.Cl.Cl.NCCCCNCCCCN1CCCNCCCNCCC1

Standard InChI: InChI=1S/C17H39N5.5ClH/c18-8-1-2-9-19-10-3-4-15-22-16-6-13-20-11-5-12-21-14-7-17-22;;;;;/h19-21H,1-18H2;5*1H

Standard InChI Key: CSTKMKJDQDFPNF-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 27 22  0  0  0  0  0  0  0  0999 V2000
   26.1835   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.3084   -5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0230   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5939   -4.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7374   -5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4519   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1664   -5.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8808   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5953   -5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3098   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0242   -5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7387   -4.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485   -5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7322   -3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4508   -3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8845   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1715   -2.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4515   -2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1631   -4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8701   -5.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5811   -4.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5805   -3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8690   -3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9002   -1.4083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.1210   -3.9083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.0877   -6.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.9960   -6.1583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 19  1  0
 15 14  1  0
 15 18  1  0
 23 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Associated Targets(Human)

L3.6pl (223 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 313.53	Molecular Weight (Monoisotopic): 313.3205	AlogP: 0.76	#Rotatable Bonds: 9
Polar Surface Area: 65.35	Molecular Species: BASE	HBA: 5	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 11.01	CX LogP: -0.54	CX LogD: -10.08
Aromatic Rings: ┄	Heavy Atoms: 22	QED Weighted: 0.47	Np Likeness Score: -0.32

References

1. Dobrovolskaite A, Gardner RA, Delcros JG, Phanstiel O.. (2022) Development of Polyamine Lassos as Polyamine Transport Inhibitors., 13 (2.0): [PMID:35178189] [10.1021/acsmedchemlett.1c00557]

Source

Source(1):

Scientific Literature