2-(5-methoxy-1H-indol-3-yl)-N-(3,4,5-trimethoxyphenyl)thiazole-4-carboxamide

ID: ALA3618273

Chembl Id: CHEMBL3618273

PubChem CID: 137028292

Max Phase: Preclinical

Molecular Formula: C22H21N3O5S

Molecular Weight: 439.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]cc(-c3nc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cs3)c2c1

Standard InChI:  InChI=1S/C22H21N3O5S/c1-27-13-5-6-16-14(9-13)15(10-23-16)22-25-17(11-31-22)21(26)24-12-7-18(28-2)20(30-4)19(8-12)29-3/h5-11,23H,1-4H3,(H,24,26)

Standard InChI Key:  WPOHTXJVFUJKMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618273

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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: 439.49

Molecular Weight (Monoisotopic): 439.1202

AlogP: 4.58

#Rotatable Bonds: 7

Polar Surface Area: 94.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.04

References

1. Tantak MP, Wang J, Singh RP, Kumar A, Shah K, Kumar D..  (2015)  2-(3'-Indolyl)-N-arylthiazole-4-carboxamides: Synthesis and evaluation of antibacterial and anticancer activities.,  25  (19): [PMID:26298501] [10.1016/j.bmcl.2015.07.105]

Source

Source(1):

• Scientific Literature