(S)-3-(3,5-bis(trifluoromethyl)phenylamino)-4-(2-hydroxy-1,2,2-triphenylethylamino)cyclobut-3-ene-1,2-dione

ID: ALA3799200

Chembl Id: CHEMBL3799200

PubChem CID: 118649453

Max Phase: Preclinical

Molecular Formula: C32H22F6N2O3

Molecular Weight: 596.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c1=O

Standard InChI:  InChI=1S/C32H22F6N2O3/c33-31(34,35)22-16-23(32(36,37)38)18-24(17-22)39-25-26(28(42)27(25)41)40-29(19-10-4-1-5-11-19)30(43,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18,29,39-40,43H/t29-/m0/s1

Standard InChI Key:  SBQCJYMLXBPBIH-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA3799200

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 596.53

Molecular Weight (Monoisotopic): 596.1535

AlogP: 7.15

#Rotatable Bonds: 8

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.57

References

1. Quintana M, Alegre-Requena JV, Marques-Lopez E, Herrera RP, Triola G.  (2016)  Squaramides with cytotoxic activity against human gastric carcinoma cells HGC-27: synthesis and mechanism of action,  7  (3): [10.1039/C5MD00515A]

Source

Source(1):

• Scientific Literature