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Compounds
ALA2286780

9-carboxynonane-3,4-diaminium chloride

ID: ALA2286780

PubChem CID: 76320106

Max Phase: Preclinical

Molecular Formula: C10H24Cl2N2O2

Molecular Weight: 202.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCC(N)C(N)CCCCCC(=O)O.Cl.Cl

Standard InChI: InChI=1S/C10H22N2O2.2ClH/c1-2-8(11)9(12)6-4-3-5-7-10(13)14;;/h8-9H,2-7,11-12H2,1H3,(H,13,14);2*1H

Standard InChI Key: RNVQNZAXGQDXIX-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 16 13  0  0  0  0  0  0  0  0999 V2000
   11.2554  -14.9384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8939  -17.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791  -17.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136  -16.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3088  -17.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412  -16.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7363  -17.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4687  -16.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1638  -17.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961  -16.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5913  -17.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334  -16.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6509  -15.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1728  -16.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888  -15.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4598  -18.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  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
 10 11  1  0
 10 12  2  0
  4 13  1  0
  3 14  1  0
 14 15  1  0
M  END

Associated Targets(non-human)

Arabidopsis thaliana (307 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: Small molecule	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: 202.30	Molecular Weight (Monoisotopic): 202.1681	AlogP: 1.09	#Rotatable Bonds: 8
Polar Surface Area: 89.34	Molecular Species: ZWITTERION	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.50	CX Basic pKa: 9.99	CX LogP: -1.40	CX LogD: -1.63
Aromatic Rings: ┄	Heavy Atoms: 14	QED Weighted: 0.51	Np Likeness Score: 0.92

References

1. Nudelman A, Marcovici-Mizrahi D, Nudelman A, Flint D, Wittenbach V. (2004) Inhibitors of biotin biosynthesis as potential herbicides, 60 (8): [10.1016/j.tet.2003.12.047]

Source

Source(1):

Scientific Literature

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