N-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-(2-(3,4-dihydroxyphenoxy)phenyl)thiophene-2-sulfonamide

ID: ALA5090868

Chembl Id: CHEMBL5090868

PubChem CID: 73389352

Max Phase: Preclinical

Molecular Formula: C27H21F6N3O6S2

Molecular Weight: 661.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNS(=O)(=O)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C27H21F6N3O6S2/c28-26(29,30)15-11-16(27(31,32)33)13-17(12-15)36-25(39)34-8-9-35-44(40,41)24-20(7-10-43-24)19-3-1-2-4-23(19)42-18-5-6-21(37)22(38)14-18/h1-7,10-14,35,37-38H,8-9H2,(H2,34,36,39)

Standard InChI Key:  FQZFVASYEXXPIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5090868

   1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-[[3-[2-(3,4-dihydroxyphenoxy)phenyl]thiophen-2-yl]sulfonylamino]ethyl]urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 661.60

Molecular Weight (Monoisotopic): 661.0776

AlogP: 6.76

#Rotatable Bonds: 9

Polar Surface Area: 136.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 5.94

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: -1.07

References

1. Li Y, Fan W, Gong Q, Tian J, Zhou M, Li Q, Uwituze LB, Zhang Z, Hong R, Wang R..  (2021)  Structure-Based Optimization of 3-Phenyl-N-(2-(3-phenylureido)ethyl)thiophene-2-sulfonamide Derivatives as Selective Mcl-1 Inhibitors.,  64  (14.0): [PMID:34228434] [10.1021/acs.jmedchem.1c00690]

2. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature