ID: ALA276310

Max Phase: Preclinical

Molecular Formula: C7H13NO

Molecular Weight: 127.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CN2CCC1CC2

Standard InChI:  InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2

Standard InChI Key:  IVLICPVPXWEGCA-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: 127.19

Molecular Weight (Monoisotopic): 127.0997

AlogP: 0.07

#Rotatable Bonds: 0

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.10

CX LogP: -0.14

CX LogD: -1.85

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.50

Np Likeness Score: 1.26

References

1. Strobl GR, von Kruedener S, Stöckigt J, Guengerich FP, Wolff T..  (1993)  Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies.,  36  (9): [PMID:8487254] [10.1021/jm00061a004]

2. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD..  (2004)  Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter.,  14  (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020]

3. Geldenhuys WJ, Allen DD, Lockman PR..  (2010)  3-D-QSAR and docking studies on the neuronal choline transporter.,  20  (16): [PMID:20637607] [10.1016/j.bmcl.2010.06.090]

4. Bazina L, Maravić A, Krce L, Soldo B, Odžak R, Popović VB, Aviani I, Primožič I, Šprung M..  (2019)  Discovery of novel quaternary ammonium compounds based on quinuclidine-3-ol as new potential antimicrobial candidates.,  163  [PMID:30562698] [10.1016/j.ejmech.2018.12.023]

Source

Source(1):

• Scientific Literature