5-Isopropyl-8-methylindeno[1,2-b]indole-6,9,10(5H)-trione

ID: ALA5269565

Chembl Id: CHEMBL5269565

Max Phase: Preclinical

Molecular Formula: C19H15NO3

Molecular Weight: 305.33

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c2c(c1=O)c1c(=O)c3ccccc3c1n2C(C)C

Standard InChI:  InChI=1S/C19H15NO3/c1-9(2)20-16-11-6-4-5-7-12(11)19(23)14(16)15-17(20)13(21)8-10(3)18(15)22/h4-9H,1-3H3

Standard InChI Key:  JTIHTJNJCDOGLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269565

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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: 305.33

Molecular Weight (Monoisotopic): 305.1052

AlogP: 2.79

#Rotatable Bonds: 1

Polar Surface Area: 56.14

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 0.05

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