7-(4-Fluorophenyl)-5-isopropylindeno[1,2-b]indole-6,9,10(5H)-trione

ID: ALA5269423

Chembl Id: CHEMBL5269423

Max Phase: Preclinical

Molecular Formula: C24H16FNO3

Molecular Weight: 385.39

Names and Identifiers

Canonical SMILES:  CC(C)n1c2c(=O)c(-c3ccc(F)cc3)cc(=O)c2c2c(=O)c3ccccc3c21

Standard InChI:  InChI=1S/C24H16FNO3/c1-12(2)26-21-15-5-3-4-6-16(15)23(28)20(21)19-18(27)11-17(24(29)22(19)26)13-7-9-14(25)10-8-13/h3-12H,1-2H3

Standard InChI Key:  YIRCMVHKWGGAHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269423

   ---

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: 385.39

Molecular Weight (Monoisotopic): 385.1114

AlogP: 4.29

#Rotatable Bonds: 2

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: 4.36

CX LogD: 4.36

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.28

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