ID: ALA2286778

Max Phase: Preclinical

Molecular Formula: C11H23ClN2O3

Molecular Weight: 230.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H22N2O3.ClH/c1-8(2)11(12)9(13-16)6-4-3-5-7-10(14)15;/h8,11,16H,3-7,12H2,1-2H3,(H,14,15);1H/b13-9+;

Standard InChI Key:  IXONTZXAWZYYQG-KJEVSKRMSA-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: 230.31

Molecular Weight (Monoisotopic): 230.1630

AlogP: 1.83

#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: 4.06

CX Basic pKa: 10.14

CX LogP: -0.46

CX LogD: -0.48

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.26

Np Likeness Score: 0.70

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