ID: ALA2147918

Max Phase: Preclinical

Molecular Formula: C25H27ClN2O3

Molecular Weight: 402.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3.Cl

Standard InChI:  InChI=1S/C25H26N2O3.ClH/c1-27-8-7-24-14-22-17(9-16-4-6-19(30-2)12-21(16)26-22)13-25(24,29)23(27)10-15-3-5-18(28)11-20(15)24;/h3-6,9,11-12,23,28-29H,7-8,10,13-14H2,1-2H3;1H/t23-,24-,25-;/m1./s1

Standard InChI Key:  BNYFJZUEAYEQLE-RFCMRFBMSA-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: 8.07

CX LogP: 3.05

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: 0.80

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