ID: ALA3319616

Max Phase: Preclinical

Molecular Formula: C29H30N2O4S

Molecular Weight: 502.64

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)c1cc2ccccc2s1

Standard InChI:  InChI=1S/C29H30N2O4S/c32-20-8-7-18-14-23-29(34)10-9-19(30-27(33)22-13-17-3-1-2-4-21(17)36-22)26-28(29,24(18)25(20)35-26)11-12-31(23)15-16-5-6-16/h1-4,7-8,13,16,19,23,26,32,34H,5-6,9-12,14-15H2,(H,30,33)/t19-,23-,26+,28+,29-/m1/s1

Standard InChI Key:  RMBOAPKGNMIISA-CBSYONAGSA-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: 502.64

Molecular Weight (Monoisotopic): 502.1926

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 82.03

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.29

CX Basic pKa: 9.51

CX LogP: 3.38

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: 0.39

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