NA

ID: ALA4779743

PubChem CID: 162662402

Max Phase: Preclinical

Molecular Formula: C31H36O7

Molecular Weight: 520.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H36O7/c1-17-14-22-25(27(35-6)19(17)3)24-20(16-23(34-5)28(36-7)29(24)37-8)15-18(2)31(4,33)26(22)30(32)38-21-12-10-9-11-13-21/h9-14,16,18,26,33H,15H2,1-8H3/t18-,26-,31-/m0/s1

Standard InChI Key:  AAFSWZVIMJNAQQ-HBMMOJBUSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4779743

   ---

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: 520.62

Molecular Weight (Monoisotopic): 520.2461

AlogP: 5.64

#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: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: 1.01

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