ID: ALA5270567

Max Phase: Preclinical

Molecular Formula: C26H31N3O2

Molecular Weight: 417.55

Representations

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

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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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