(R)-5-(N-(2-chloro-5-(trifluoromethyl)phenyl)sulfamoyl)-4-methyl-N-(1-oxo-3-phenyl-1-(phenylsulfonamido)propan-2-yl)thiophene-2-carboxamide

ID: ALA4474953

PubChem CID: 155537610

Max Phase: Preclinical

Molecular Formula: C28H23ClF3N3O6S3

Molecular Weight: 686.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NS(=O)(=O)c2ccccc2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl

Standard InChI:  InChI=1S/C28H23ClF3N3O6S3/c1-17-14-24(42-27(17)44(40,41)34-22-16-19(28(30,31)32)12-13-21(22)29)26(37)33-23(15-18-8-4-2-5-9-18)25(36)35-43(38,39)20-10-6-3-7-11-20/h2-14,16,23,34H,15H2,1H3,(H,33,37)(H,35,36)/t23-/m1/s1

Standard InChI Key:  MGBJAVCSOWQPJL-HSZRJFAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474953

   ---

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: 686.16

Molecular Weight (Monoisotopic): 685.0390

AlogP: 5.38

#Rotatable Bonds: 10

Polar Surface Area: 138.51

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.03

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -1.34

References

1. Follows B, Fessler S, Baumeister T, Campbell AM, Zablocki MM, Li H, Gotur D, Wang Z, Zheng X, Molz L, Nguyen C, Herbertz T, Wang L, Bair K..  (2019)  Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors.,  29  (16): [PMID:31235261] [10.1016/j.bmcl.2019.06.008]

Source

Source(1):

• Scientific Literature