ID: ALA119985

Max Phase: Preclinical

Molecular Formula: C11H18N2O

Molecular Weight: 194.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CCN(CC#CCN(C)C)C1=O

Standard InChI:  InChI=1S/C11H18N2O/c1-10-6-9-13(11(10)14)8-5-4-7-12(2)3/h10H,6-9H2,1-3H3/t10-/m0/s1

Standard InChI Key:  ZLYDESMUNQSKFD-JTQLQIEISA-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: 194.28

Molecular Weight (Monoisotopic): 194.1419

AlogP: 0.42

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.98

CX LogP: 0.68

CX LogD: 0.00

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: -0.51

References

1. Trybulski EJ, Zhang J, Kramss RH, Mangano RM..  (1993)  The synthesis and biochemical pharmacology of enantiomerically pure methylated oxotremorine derivatives.,  36  (23): [PMID:8246221] [10.1021/jm00075a007]

Source

Source(1):

• Scientific Literature