ID: ALA3589942

Max Phase: Preclinical

Molecular Formula: C42H48N2O3

Molecular Weight: 628.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C42H48N2O3/c43-26-14-4-11-23-39-41(46-31-34-17-7-2-8-18-34)42(47-32-35-19-9-3-10-20-35)40(45-30-33-15-5-1-6-16-33)29-44(39)28-36-24-25-37-21-12-13-22-38(37)27-36/h1-3,5-10,12-13,15-22,24-25,27,39-42H,4,11,14,23,26,28-32,43H2/t39-,40+,41-,42-/m1/s1

Standard InChI Key:  ZYVSCKPGUXZYLJ-SZRGUQLDSA-N

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: 628.86

Molecular Weight (Monoisotopic): 628.3665

AlogP: 8.30

#Rotatable Bonds: 16

Polar Surface Area: 56.95

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.25

CX LogP: 8.67

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 0.16

References

1. Barron S, Murphy PV.  (2014)  Synthesis of iminosugar derivatives presenting naphthyl and alkyl amine interacting groups and binding to somatostatin receptors,  5  (8): [10.1039/C4MD00074A]

Source

Source(1):

• Scientific Literature