ID: ALA2147931

Max Phase: Preclinical

Molecular Formula: C26H30ClN3O2

Molecular Weight: 415.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl

Standard InChI:  InChI=1S/C26H29N3O2.ClH/c1-28(2)22-6-4-5-17-11-18-14-26(31)23-12-16-7-8-19(30)13-20(16)25(26,9-10-29(23)3)15-21(18)27-24(17)22;/h4-8,11,13,23,30-31H,9-10,12,14-15H2,1-3H3;1H/t23-,25-,26-;/m1./s1

Standard InChI Key:  INKYWYABALBSLD-HPMHZXFDSA-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: 415.54

Molecular Weight (Monoisotopic): 415.2260

AlogP: 3.03

#Rotatable Bonds: 1

Polar Surface Area: 59.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.20

CX Basic pKa: 8.10

CX LogP: 3.32

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: 0.64

References

1. Ida Y, Matsubara A, Nemoto T, Saito M, Hirayama S, Fujii H, Nagase H..  (2012)  Synthesis of quinolinomorphinan derivatives as highly selective δ opioid receptor ligands.,  20  (19): [PMID:22967810] [10.1016/j.bmc.2012.08.004]

Source

Source(1):

• Scientific Literature