(Z)-3-[1-(2,2-dimethoxyethyl)-4-(4-fluorophenyl)-5-[2-[(3-methoxy-1-methyl-butyl)amino]-4-pyridyl]imidazol-2-yl]sulfanylprop-2-enoic acid

ID: ALA5287474

Chembl Id: CHEMBL5287474

Max Phase: Preclinical

Molecular Formula: C27H33FN4O5S

Molecular Weight: 544.65

Names and Identifiers

Canonical SMILES:  COC(C)CC(C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(OC)OC)ccn1

Standard InChI:  InChI=1S/C27H33FN4O5S/c1-17(14-18(2)35-3)30-22-15-20(10-12-29-22)26-25(19-6-8-21(28)9-7-19)31-27(38-13-11-23(33)34)32(26)16-24(36-4)37-5/h6-13,15,17-18,24H,14,16H2,1-5H3,(H,29,30)(H,33,34)/b13-11-

Standard InChI Key:  JVBXQJUJOCLPLK-QBFSEMIESA-N

Alternative Forms

1. Parent:

   

   ALA5287474

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.65

Molecular Weight (Monoisotopic): 544.2156

AlogP: 5.29

#Rotatable Bonds: 14

Polar Surface Area: 107.73

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.14

CX Basic pKa: 7.24

CX LogP: 2.89

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.64

References

1. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature