(E)-N-(2-(tert-Butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl)-4-(4-fluorophenyl)-N-isopentyl-4-oxobut-2-enamide

ID: ALA4589636

Chembl Id: CHEMBL4589636

PubChem CID: 155568338

Max Phase: Preclinical

Molecular Formula: C30H39FN2O6

Molecular Weight: 542.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H39FN2O6/c1-19(2)15-16-33(26(35)14-13-23(34)20-9-11-22(31)12-10-20)27(29(36)32-30(3,4)5)21-17-24(37-6)28(39-8)25(18-21)38-7/h9-14,17-19,27H,15-16H2,1-8H3,(H,32,36)/b14-13+

Standard InChI Key:  JUDLAZMMKWRKDD-BUHFOSPRSA-N

Alternative Forms

1. Parent:

   

   ALA4589636

   ---

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: 542.65

Molecular Weight (Monoisotopic): 542.2792

AlogP: 5.12

#Rotatable Bonds: 12

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.81

References

1. Jovanović M, Zhukovsky D, Podolski-Renić A, Domračeva I, Žalubovskis R, Senćanski M, Glišić S, Sharoyko V, Tennikova T, Dar'in D, Pešić M, Krasavin M..  (2019)  Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy.,  181  [PMID:31400708] [10.1016/j.ejmech.2019.111580]

Source

Source(1):

• Scientific Literature