ID: ALA2286783

Max Phase: Preclinical

Molecular Formula: C11H20N2O3

Molecular Weight: 228.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1NC(=O)NC1CCCCCC(=O)O

Standard InChI:  InChI=1S/C11H20N2O3/c1-2-8-9(13-11(16)12-8)6-4-3-5-7-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)

Standard InChI Key:  LUPUMOFEQFTIRX-UHFFFAOYSA-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: 228.29

Molecular Weight (Monoisotopic): 228.1474

AlogP: 1.48

#Rotatable Bonds: 7

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.47

CX Basic pKa:

CX LogP: 1.25

CX LogD: -1.58

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: 0.83

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