3-hydroxy-4-[2-[4-[[[7-(trifluoromethyl)tetralin-5-yl]amino]methyl]phenyl]phenyl]cyclobut-3-ene-1,2-dione

ID: ALA5219534

Chembl Id: CHEMBL5219534

PubChem CID: 168298448

Max Phase: Preclinical

Molecular Formula: C28H22F3NO3

Molecular Weight: 477.48

Names and Identifiers

Canonical SMILES:  O=c1c(O)c(-c2ccccc2-c2ccc(CNc3cc(C(F)(F)F)cc4c3CCCC4)cc2)c1=O

Standard InChI:  InChI=1S/C28H22F3NO3/c29-28(30,31)19-13-18-5-1-2-7-21(18)23(14-19)32-15-16-9-11-17(12-10-16)20-6-3-4-8-22(20)24-25(33)27(35)26(24)34/h3-4,6,8-14,32-33H,1-2,5,7,15H2

Standard InChI Key:  KVNHMLBROHADFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219534

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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: 477.48

Molecular Weight (Monoisotopic): 477.1552

AlogP: 5.83

#Rotatable Bonds: 5

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.01

CX Basic pKa: 3.33

CX LogP: 7.13

CX LogD: 6.58

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.46

References

1. Chasák J, Šlachtová V, Urban M, Brulíková L..  (2021)  Squaric acid analogues in medicinal chemistry.,  209  [PMID:33035923] [10.1016/j.ejmech.2020.112872]

Source

Source(1):

• Scientific Literature