NA

ID: ALA4800299

PubChem CID: 162677256

Max Phase: Preclinical

Molecular Formula: C31H34O7

Molecular Weight: 518.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)CC3)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2

Standard InChI:  InChI=1S/C31H34O7/c1-17-14-19-16-23(34-3)28(36-5)29(37-6)24(19)25-22(15-18-12-13-21(18)27(25)35-4)26(31(17,2)33)30(32)38-20-10-8-7-9-11-20/h7-11,15-17,26,33H,12-14H2,1-6H3/t17-,26-,31-/m0/s1

Standard InChI Key:  UGKBUZRULUXLLI-HLSZOEHGSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4800299

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.61

Molecular Weight (Monoisotopic): 518.2305

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: 1.26

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature