(S)-3-(1H-Imidazol-5-yl)-2-((2,4,6-trimethoxybenzyl)amino)-propanoic Acid

ID: ALA3958805

Chembl Id: CHEMBL3958805

PubChem CID: 134154746

Max Phase: Preclinical

Molecular Formula: C16H21N3O5

Molecular Weight: 335.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(CN[C@@H](Cc2cnc[nH]2)C(=O)O)c(OC)c1

Standard InChI:  InChI=1S/C16H21N3O5/c1-22-11-5-14(23-2)12(15(6-11)24-3)8-18-13(16(20)21)4-10-7-17-9-19-10/h5-7,9,13,18H,4,8H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1

Standard InChI Key:  QIWHDCYPCAJGKO-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA3958805

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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: 335.36

Molecular Weight (Monoisotopic): 335.1481

AlogP: 1.22

#Rotatable Bonds: 9

Polar Surface Area: 105.70

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.07

CX Basic pKa: 8.28

CX LogP: -1.94

CX LogD: -1.89

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.14

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