3-(2,4-Dimethoxy-benzyl)-4,5-bis-(1H-indol-3-yl)-3H-oxazol-2-one

ID: ALA84196

Chembl Id: CHEMBL84196

PubChem CID: 44462294

Max Phase: Preclinical

Molecular Formula: C28H23N3O4

Molecular Weight: 465.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2c(-c3c[nH]c4ccccc34)c(-c3c[nH]c4ccccc34)oc2=O)c(OC)c1

Standard InChI:  InChI=1S/C28H23N3O4/c1-33-18-12-11-17(25(13-18)34-2)16-31-26(21-14-29-23-9-5-3-7-19(21)23)27(35-28(31)32)22-15-30-24-10-6-4-8-20(22)24/h3-15,29-30H,16H2,1-2H3

Standard InChI Key:  KCWYMXYPHKPBTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA84196

   3-[(2,4-dimethoxyphenyl)methyl]-4,5-bis(1H-indol-3-yl)-1,3-oxazol-2-one

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: 465.51

Molecular Weight (Monoisotopic): 465.1689

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 85.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.35

References

1. Pereira ER, Sancelme M, Voldoire A, Prudhomme M.  (1997)  Synthesis and antimicrobial activities of 3-N-substituted-4,5-bis(3-indolyl)oxazol-2-ones,  7  (19): [10.1016/S0960-894X(97)10007-5]

Source

Source(1):

• Scientific Literature