(S)-3-Phenyl-2-((2,4,6-trimethoxybenzyl)amino)propanoic Acid

ID: ALA3929003

Chembl Id: CHEMBL3929003

PubChem CID: 134141335

Max Phase: Preclinical

Molecular Formula: C19H23NO5

Molecular Weight: 345.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(CN[C@@H](Cc2ccccc2)C(=O)O)c(OC)c1

Standard InChI:  InChI=1S/C19H23NO5/c1-23-14-10-17(24-2)15(18(11-14)25-3)12-20-16(19(21)22)9-13-7-5-4-6-8-13/h4-8,10-11,16,20H,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1

Standard InChI Key:  VYLGNGIZZGYYLQ-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3929003

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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: 345.40

Molecular Weight (Monoisotopic): 345.1576

AlogP: 2.50

#Rotatable Bonds: 9

Polar Surface Area: 77.02

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.36

CX Basic pKa: 8.47

CX LogP: 0.29

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.07

References

1. Wang YD, Bao XQ, Xu S, Yu WW, Cao SN, Hu JP, Li Y, Wang XL, Zhang D, Yu SS..  (2016)  A Novel Parkinson's Disease Drug Candidate with Potent Anti-neuroinflammatory Effects through the Src Signaling Pathway.,  59  (19): [PMID:27617803] [10.1021/acs.jmedchem.6b00976]

Source

Source(1):

• Scientific Literature