6,7-dimethyl-3-(((2-(((1-(3-(trifluoromethyl)phenyl)-1H-indol-3-yl)methyl)amino)ethyl)amino)methyl)-4H-chromen-4-one

ID: ALA5270115

Chembl Id: CHEMBL5270115

Max Phase: Preclinical

Molecular Formula: C30H28F3N3O2

Molecular Weight: 519.57

Names and Identifiers

Canonical SMILES:  Cc1cc2occ(CNCCNCc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C

Standard InChI:  InChI=1S/C30H28F3N3O2/c1-19-12-26-28(13-20(19)2)38-18-22(29(26)37)16-35-11-10-34-15-21-17-36(27-9-4-3-8-25(21)27)24-7-5-6-23(14-24)30(31,32)33/h3-9,12-14,17-18,34-35H,10-11,15-16H2,1-2H3

Standard InChI Key:  HHDGCJAXWIVSFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270115

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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: 519.57

Molecular Weight (Monoisotopic): 519.2134

AlogP: 6.25

#Rotatable Bonds: 8

Polar Surface Area: 59.20

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 6.36

CX LogD: 5.00

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.80

References

1. Zheng J, Chen D, Xu J, Ding X, Wu Y, Shen HC, Tan X..  (2021)  Small molecule approaches to treat autoimmune and inflammatory diseases (Part III): Targeting cytokines and cytokine receptor complexes.,  48  [PMID:34214508] [10.1016/j.bmcl.2021.128229]

Source

Source(1):

• Scientific Literature