ID: ALA2147912

Max Phase: Preclinical

Molecular Formula: C24H25ClN2O3

Molecular Weight: 388.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CC[C@]23Cc4nc5cccc(O)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl

Standard InChI:  InChI=1S/C24H24N2O3.ClH/c1-26-8-7-23-13-20-15(9-17-19(25-20)3-2-4-21(17)28)12-24(23,29)22(26)10-14-5-6-16(27)11-18(14)23;/h2-6,9,11,22,27-29H,7-8,10,12-13H2,1H3;1H/t22-,23-,24-;/m1./s1

Standard InChI Key:  HKHLLRBNDGYEOA-AKEJJZJZSA-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: 388.47

Molecular Weight (Monoisotopic): 388.1787

AlogP: 2.67

#Rotatable Bonds: 0

Polar Surface Area: 76.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.87

CX Basic pKa: 7.97

CX LogP: 2.52

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: 0.98

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