ID: ALA4296723

Max Phase: Preclinical

Molecular Formula: C28H34Cl2N2O3

Molecular Weight: 444.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl

Standard InChI:  InChI=1S/C28H32N2O3.2ClH/c1-33-13-5-4-11-30-12-10-27-18-25-21(14-20-6-2-3-7-24(20)29-25)17-28(27,32)26(30)15-19-8-9-22(31)16-23(19)27;;/h2-3,6-9,14,16,26,31-32H,4-5,10-13,15,17-18H2,1H3;2*1H/t26-,27-,28-;;/m1../s1

Standard InChI Key:  SEDBENQLPJARLA-HUWHEGBLSA-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: 444.58

Molecular Weight (Monoisotopic): 444.2413

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 65.82

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 8.65

CX LogP: 3.54

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: 0.52

References

1. Nemoto T, Ida Y, Iihara Y, Nakajima R, Hirayama S, Iwai T, Fujii H, Nagase H..  (2013)  The most effective influence of 17-(3-ethoxypropyl) substituent on the binding affinity and the agonistic activity in KNT-127 derivatives, δ opioid receptor agonists.,  21  (24): [PMID:24262888] [10.1016/j.bmc.2013.10.032]

Source

Source(1):

• Scientific Literature