ID: ALA2069632

Max Phase: Preclinical

Molecular Formula: C31H33ClN2O4

Molecular Weight: 496.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C31H32N2O4.ClH/c34-24-10-9-21-16-25-31(36)12-11-23(32-29(35)22-8-7-19-3-1-2-4-20(19)15-22)28-30(31,26(21)27(24)37-28)13-14-33(25)17-18-5-6-18;/h1-4,7-10,15,18,23,25,28,34,36H,5-6,11-14,16-17H2,(H,32,35);1H/t23-,25-,28+,30+,31-;/m1./s1

Standard InChI Key:  WNJRKXPICFHNDZ-IAIHOEDVSA-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: 496.61

Molecular Weight (Monoisotopic): 496.2362

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 82.03

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.29

CX Basic pKa: 9.51

CX LogP: 3.36

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: 0.73

References

1. Le Naour M, Lunzer MM, Powers MD, Portoghese PS..  (2012)  Opioid activity of spinally selective analogues of N-naphthoyl-β-naltrexamine in HEK-293 cells and mice.,  55  (2): [PMID:22136373] [10.1021/jm200902v]

Source

Source(1):

• Scientific Literature