ID: ALA3319612

Max Phase: Preclinical

Molecular Formula: C29H31N3O4

Molecular Weight: 485.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C29H31N3O4/c33-22-8-7-17-13-23-29(35)10-9-21(31-27(34)19-14-30-20-4-2-1-3-18(19)20)26-28(29,24(17)25(22)36-26)11-12-32(23)15-16-5-6-16/h1-4,7-8,14,16,21,23,26,30,33,35H,5-6,9-13,15H2,(H,31,34)/t21-,23-,26+,28+,29-/m1/s1

Standard InChI Key:  LVHHPBVYXLNRRX-BJPCFZSKSA-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: 485.58

Molecular Weight (Monoisotopic): 485.2315

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 97.82

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.29

CX Basic pKa: 9.51

CX LogP: 2.47

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: 0.76

References

1. Le Naour M, Lunzer MM, Powers MD, Kalyuzhny AE, Benneyworth MA, Thomas MJ, Portoghese PS..  (2014)  Putative kappa opioid heteromers as targets for developing analgesics free of adverse effects.,  57  (15): [PMID:24978316] [10.1021/jm500159d]

Source

Source(1):

• Scientific Literature