(E)-2-Amino-8-(tert-butyl)-4-(2-methyl-1H-indol-3-yl)-6-(3-oxo-3-(thiophen-2-yl)prop-1-en-1-yl)-4H-chromene-3-carbonitrile

ID: ALA4159868

Chembl Id: CHEMBL4159868

PubChem CID: 145957134

Max Phase: Preclinical

Molecular Formula: C30H27N3O2S

Molecular Weight: 493.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccccc2c1C1C(C#N)=C(N)Oc2c1cc(/C=C/C(=O)c1cccs1)cc2C(C)(C)C

Standard InChI:  InChI=1S/C30H27N3O2S/c1-17-26(19-8-5-6-9-23(19)33-17)27-20-14-18(11-12-24(34)25-10-7-13-36-25)15-22(30(2,3)4)28(20)35-29(32)21(27)16-31/h5-15,27,33H,32H2,1-4H3/b12-11+

Standard InChI Key:  XAAIDHPZKXBLMF-VAWYXSNFSA-N

Alternative Forms

1. Parent:

   

   ALA4159868

   ---

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: 493.63

Molecular Weight (Monoisotopic): 493.1824

AlogP: 6.95

#Rotatable Bonds: 4

Polar Surface Area: 91.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.52

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.88

References

1. Gupta S, Maurya P, Upadhyay A, Kushwaha P, Krishna S, Siddiqi MI, Sashidhara KV, Banerjee D..  (2018)  Synthesis and bio-evaluation of indole-chalcone based benzopyrans as promising antiligase and antiproliferative agents.,  143  [PMID:29146133] [10.1016/j.ejmech.2017.11.015]

Source

Source(1):

• Scientific Literature