ID: ALA2289691

Max Phase: Preclinical

Molecular Formula: C19H18ClNO3

Molecular Weight: 343.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H18ClNO3/c1-24-19(23)17(13-15-5-3-2-4-6-15)21-18(22)12-9-14-7-10-16(20)11-8-14/h2-12,17H,13H2,1H3,(H,21,22)/b12-9+/t17-/m0/s1

Standard InChI Key:  GFFVINCQFWDHTA-KQPPXVQYSA-N

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

Properties

Molecular Weight: 343.81

Molecular Weight (Monoisotopic): 343.0975

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.55

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.34

References

1. ZHU J, KOBAMOTO N, YASUDA M, TAWATA S.  (2000)  Synthesis and Fungitoxic Activity of N-Cinnamoyl--Amino Acid Esters,  25  (3): [10.1584/jpestics.25.259]

2. Hu XL, Lv XY, Wang R, Long H, Feng JH, Wang BL, Shen W, Liu H, Xiong F, Zhang XQ, Ye WC, Wang H..  (2021)  Optimization of N-Phenylpropenoyl-l-amino Acids as Potent and Selective Inducible Nitric Oxide Synthase Inhibitors for Parkinson's Disease.,  64  (11.0): [PMID:34019417] [10.1021/acs.jmedchem.1c00578]

Source

Source(1):

• Scientific Literature