(S)-4-(5-((5-Hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)pentyl)benzene-1,2-diol

ID: ALA4538230

Chembl Id: CHEMBL4538230

PubChem CID: 132578416

Max Phase: Preclinical

Molecular Formula: C24H33NO3

Molecular Weight: 383.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCCCCc1ccc(O)c(O)c1)[C@H]1CCc2c(O)cccc2C1

Standard InChI:  InChI=1S/C24H33NO3/c1-2-14-25(20-11-12-21-19(17-20)8-6-9-22(21)26)15-5-3-4-7-18-10-13-23(27)24(28)16-18/h6,8-10,13,16,20,26-28H,2-5,7,11-12,14-15,17H2,1H3/t20-/m0/s1

Standard InChI Key:  TXJZKUBFJGPDAH-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4538230

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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: 383.53

Molecular Weight (Monoisotopic): 383.2460

AlogP: 4.79

#Rotatable Bonds: 9

Polar Surface Area: 63.93

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 11.04

CX LogP: 4.68

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: 0.13

References

1. Luo D, Sharma H, Yedlapudi D, Antonio T, Reith MEA, Dutta AK..  (2016)  Novel multifunctional dopamine D₂/D₃ receptors agonists with potential neuroprotection and anti-alpha synuclein protein aggregation properties.,  24  (21): [PMID:27591013] [10.1016/j.bmc.2016.08.021]

Source

Source(1):

• Scientific Literature