2-amino-4-(1H-indol-2-yl)-5-oxo-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

ID: ALA4878037

Cas Number: 879594-40-8

PubChem CID: 5306874

Max Phase: Preclinical

Molecular Formula: C21H13N3O3

Molecular Weight: 355.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C21H13N3O3/c22-9-13-17(14-10-24-15-7-3-1-5-11(14)15)18-19(27-20(13)23)12-6-2-4-8-16(12)26-21(18)25/h1-8,10,17,24H,23H2

Standard InChI Key:  QXQIFLPSSMVVTR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878037

   2-Amino-4-(1H-indol-3-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

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: 355.35

Molecular Weight (Monoisotopic): 355.0957

AlogP: 3.49

#Rotatable Bonds: 1

Polar Surface Area: 105.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.85

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.52

References

1. Sarkate AP, Dofe VS, Tiwari SV, Lokwani DK, Karnik KS, Kamble DD, Ansari MHSH, Dodamani S, Jalalpure SS, Sangshetti JN, Azad R, Burra PVLS, Bhandari SV..  (2021)  One pot synthesis, in silico study and evaluation of some novel flavonoids as potent topoisomerase II inhibitors.,  40  [PMID:33689875] [10.1016/j.bmcl.2021.127916]

Source

Source(1):

• Scientific Literature