7-carboxyheptane-1,2-diaminium chloride

ID: ALA2286779

PubChem CID: 76331007

Max Phase: Preclinical

Molecular Formula: C8H20Cl2N2O2

Molecular Weight: 174.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCC(N)CCCCCC(=O)O

Standard InChI:  InChI=1S/C8H18N2O2.2ClH/c9-6-7(10)4-2-1-3-5-8(11)12;;/h7H,1-6,9-10H2,(H,11,12);2*1H

Standard InChI Key:  RESYYGWSBVSZJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 11  0  0  0  0  0  0  0  0999 V2000
    1.5027  -15.4098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5229  -17.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081  -17.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426  -16.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377  -17.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700  -16.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652  -17.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975  -16.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927  -17.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250  -16.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201  -17.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623  -16.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798  -15.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839  -18.3857    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
M  END

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: 174.24

Molecular Weight (Monoisotopic): 174.1368

AlogP: 0.31

#Rotatable Bonds: 7

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: 4.69

CX Basic pKa: 9.84

CX LogP: -2.35

CX LogD: -2.48

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.48

Np Likeness Score: 1.20

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