7-(Furan-2-yl)-5-isopropylindeno[1,2-b]indole-6,9,10(5H)-trione

ID: ALA5278031

Chembl Id: CHEMBL5278031

Max Phase: Preclinical

Molecular Formula: C22H15NO4

Molecular Weight: 357.37

Names and Identifiers

Canonical SMILES:  CC(C)n1c2c(=O)c(-c3ccco3)cc(=O)c2c2c(=O)c3ccccc3c21

Standard InChI:  InChI=1S/C22H15NO4/c1-11(2)23-19-12-6-3-4-7-13(12)21(25)18(19)17-15(24)10-14(22(26)20(17)23)16-8-5-9-27-16/h3-11H,1-2H3

Standard InChI Key:  KKYKGKXRPBJJKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278031

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 357.37

Molecular Weight (Monoisotopic): 357.1001

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 69.28

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.29

References

1. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source

Source(1):

• Scientific Literature