ID: ALA331556

Max Phase: Preclinical

Molecular Formula: C13H20N2O

Molecular Weight: 220.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1

Standard InChI:  InChI=1S/C13H20N2O/c1-12-10-13(16)15(11-12)9-5-4-8-14-6-2-3-7-14/h12H,2-3,6-11H2,1H3/t12-/m1/s1

Standard InChI Key:  VMGDLEOEFRXHLI-GFCCVEGCSA-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: 220.32

Molecular Weight (Monoisotopic): 220.1576

AlogP: 0.95

#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: 8.18

CX LogP: 0.91

CX LogD: 0.06

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -0.57

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