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

ID: ALA55733

Chembl Id: CHEMBL55733

PubChem CID: 44298046

Max Phase: Preclinical

Molecular Formula: C24H37NO3

Molecular Weight: 387.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCC[C@@H](O)[C@@]12CCCC3C[C@@](OCc4ccccc4)(CCC31C)O2

Standard InChI:  InChI=1S/C24H37NO3/c1-22-14-15-23(27-18-19-9-5-4-6-10-19)17-20(22)11-7-13-24(22,28-23)21(26)12-8-16-25(2)3/h4-6,9-10,20-21,26H,7-8,11-18H2,1-3H3/t20?,21-,22?,23-,24+/m1/s1

Standard InChI Key:  XMSDBHLEKDPJQE-OOXWUXADSA-N

Alternative Forms

1. Parent:

   

   ALA55733

   (1R)-4-(dimethylamino)-1-[(1R,3R)-8-methyl-1-phenylmethoxy-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: 387.56

Molecular Weight (Monoisotopic): 387.2773

AlogP: 4.36

#Rotatable Bonds: 8

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: 4.12

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: 1.00

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