4-Dimethylamino-1-(1-methoxy-8-methyl-2-oxa-tricyclo[5.3.1.0*3,8*]undec-3-yl)-butan-1-ol

ID: ALA52258

Chembl Id: CHEMBL52258

PubChem CID: 44297738

Max Phase: Preclinical

Molecular Formula: C18H33NO3

Molecular Weight: 311.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@]12CCC3(C)C(CCC[C@@]3([C@H](O)CCCN(C)C)O1)C2

Standard InChI:  InChI=1S/C18H33NO3/c1-16-10-11-17(21-4)13-14(16)7-5-9-18(16,22-17)15(20)8-6-12-19(2)3/h14-15,20H,5-13H2,1-4H3/t14?,15-,16?,17-,18+/m1/s1

Standard InChI Key:  GSPOUNBASDQSLS-GNBAHCQZSA-N

Alternative Forms

1. Parent:

   

   ALA52258

   (1R)-4-(dimethylamino)-1-[(1R,3R)-1-methoxy-8-methyl-2-oxatricyclo[5.3.1.03,8]undecan-3-yl]butan-1-ol

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

Calculated Properties

Molecular Weight: 311.47

Molecular Weight (Monoisotopic): 311.2460

AlogP: 2.79

#Rotatable Bonds: 6

Polar Surface Area: 41.93

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: 9.49

CX LogP: 2.40

CX LogD: 0.32

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: 1.50

References

1. Schow S, Rossignol D, Lund A, Schnee M.  (1997)  Batrachotoxin binding site antagonists,  7  (2): [10.1016/S0960-894X(96)00596-3]

Source

Source(1):

• Scientific Literature