ID: ALA2147919

Max Phase: Preclinical

Molecular Formula: C25H27ClN2O3

Molecular Weight: 402.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl

Standard InChI:  InChI=1S/C25H26N2O3.ClH/c1-27-9-8-24-14-20-17(10-16-4-3-5-21(30-2)23(16)26-20)13-25(24,29)22(27)11-15-6-7-18(28)12-19(15)24;/h3-7,10,12,22,28-29H,8-9,11,13-14H2,1-2H3;1H/t22-,24-,25-;/m1./s1

Standard InChI Key:  RCRZIFPUNHBIAK-NAQXRUJFSA-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: 402.49

Molecular Weight (Monoisotopic): 402.1943

AlogP: 2.98

#Rotatable Bonds: 1

Polar Surface Area: 65.82

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: 8.06

CX LogP: 3.05

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: 0.81

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