ID: ALA325473

Max Phase: Preclinical

Molecular Formula: C12H21IN2O

Molecular Weight: 209.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]

Standard InChI:  InChI=1S/C12H21N2O.HI/c1-11-9-12(15)13(10-11)7-5-6-8-14(2,3)4;/h11H,7-10H2,1-4H3;1H/q+1;/p-1/t11-;/m0./s1

Standard InChI Key:  LWCMIKHZQAGDAM-MERQFXBCSA-M

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: 209.31

Molecular Weight (Monoisotopic): 209.1648

AlogP: 0.56

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -3.66

CX LogD: -3.66

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.48

Np Likeness Score: 0.07

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