ID: ALA5270567

Max Phase: Preclinical

Molecular Formula: C26H31N3O2

Molecular Weight: 417.55

Names and Identifiers

Canonical SMILES:  C=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H31N3O2/c1-2-11-27-13-15-28(16-14-27)22-8-9-23-21-10-12-29(25(17-21)24(23)18-22)26(30)31-19-20-6-4-3-5-7-20/h2-9,18,21,25H,1,10-17,19H2/t21-,25+/m0/s1

Standard InChI Key:  GSYHQGDRZFDPGP-SQJMNOBHSA-N

Molfile:  

 
     RDKit          2D

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 30 29  1  0
 31 30  2  0
 26 31  1  0
 19 32  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5270567

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 417.55

Molecular Weight (Monoisotopic): 417.2416

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 4.53

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -0.46

References

1. Turnaturi R, Montenegro L, Marrazzo A, Parenti R, Pasquinucci L, Parenti C..  (2018)  Benzomorphan skeleton, a versatile scaffold for different targets: A comprehensive review.,  155  [PMID:29908442] [10.1016/j.ejmech.2018.06.017]

Source

Source(1):

• Scientific Literature