NA

ID: ALA4094170

PubChem CID: 137655663

Max Phase: Preclinical

Molecular Formula: C31H29NO4

Molecular Weight: 479.58

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(CCN3CCc2ccccc2)[C@H]1O5

Standard InChI:  InChI=1S/C31H29NO4/c33-24-12-11-22-18-25-31(35)19-23(17-21-9-5-2-6-10-21)27(34)29-30(31,26(22)28(24)36-29)14-16-32(25)15-13-20-7-3-1-4-8-20/h1-12,17,25,29,33,35H,13-16,18-19H2/b23-17+/t25-,29+,30+,31-/m1/s1

Standard InChI Key:  OLQFQZDEDRQEEF-QDTDKTDESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4094170

   ---

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: 479.58

Molecular Weight (Monoisotopic): 479.2097

AlogP: 4.05

#Rotatable Bonds: 4

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: 10.14

CX Basic pKa: 9.15

CX LogP: 4.61

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: 0.97

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