ID: ALA2286777

Max Phase: Preclinical

Molecular Formula: C10H21ClN2O3

Molecular Weight: 216.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H20N2O3.ClH/c1-2-8(11)9(12-15)6-4-3-5-7-10(13)14;/h8,15H,2-7,11H2,1H3,(H,13,14);1H/b12-9+;

Standard InChI Key:  OJIVIEKEDLAGJD-NBYYMMLRSA-N

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

Properties

Molecular Weight: 216.28

Molecular Weight (Monoisotopic): 216.1474

AlogP: 1.59

#Rotatable Bonds: 8

Polar Surface Area: 95.91

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa: 10.12

CX LogP: -0.83

CX LogD: -0.84

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.25

Np Likeness Score: 0.79

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