3-(4-(allyloxy)-3-bromo-5-ethoxyphenyl)-2-cyano-N-isopropylacrylamide

ID: ALA3393169

Chembl Id: CHEMBL3393169

Cas Number: 444195-99-7

PubChem CID: 8281417

Max Phase: Preclinical

Molecular Formula: C18H21BrN2O3

Molecular Weight: 393.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC(C)C)cc1OCC

Standard InChI:  InChI=1S/C18H21BrN2O3/c1-5-7-24-17-15(19)9-13(10-16(17)23-6-2)8-14(11-20)18(22)21-12(3)4/h5,8-10,12H,1,6-7H2,2-4H3,(H,21,22)/b14-8+

Standard InChI Key:  DJNHFARWSKSGHG-RIYZIHGNSA-N

Alternative Forms

1. Parent:

   

   ALA3393169

   (E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide

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: 393.28

Molecular Weight (Monoisotopic): 392.0736

AlogP: 3.84

#Rotatable Bonds: 8

Polar Surface Area: 71.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -0.95

References

1. Hoeger B, Diether M, Ballester PJ, Köhn M..  (2014)  Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.,  88  [PMID:25159123] [10.1016/j.ejmech.2014.08.060]

Source

Source(1):

• Scientific Literature