NA

ID: ALA4073537

PubChem CID: 137641064

Max Phase: Preclinical

Molecular Formula: C32H31NO4

Molecular Weight: 493.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCCc2ccccc2)[C@H]1O5

Standard InChI:  InChI=1S/C32H31NO4/c34-25-14-13-23-19-26-32(36)20-24(18-22-10-5-2-6-11-22)28(35)30-31(32,27(23)29(25)37-30)15-17-33(26)16-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,18,26,30,34,36H,7,12,15-17,19-20H2/b24-18+/t26-,30+,31+,32-/m1/s1

Standard InChI Key:  MNVBHTVEKDPEHG-FPXVUPNWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4073537

   ---

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

Calculated Properties

Molecular Weight: 493.60

Molecular Weight (Monoisotopic): 493.2253

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 70.00

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 9.09

CX LogP: 5.06

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: 0.92

References

1. Healy JR, Bezawada P, Griggs NW, Devereaux AL, Matsumoto RR, Traynor JR, Coop A, Cunningham CW..  (2017)  Benzylideneoxymorphone: A new lead for development of bifunctional mu/delta opioid receptor ligands.,  27  (3): [PMID:28011222] [10.1016/j.bmcl.2016.11.057]

Source

Source(1):

• Scientific Literature