(R)-4'-Fluoro-4-(4-(4-morpholino-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonylcarbamoyl)biphenyl-2-sulfonic acid

ID: ALA4560892

PubChem CID: 155558443

Max Phase: Preclinical

Molecular Formula: C33H33FN4O9S3

Molecular Weight: 744.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)O)c1

Standard InChI:  InChI=1S/C33H33FN4O9S3/c34-25-9-6-23(7-10-25)29-12-8-24(20-32(29)50(44,45)46)33(39)36-49(42,43)28-11-13-30(31(21-28)38(40)41)35-26(14-15-37-16-18-47-19-17-37)22-48-27-4-2-1-3-5-27/h1-13,20-21,26,35H,14-19,22H2,(H,36,39)(H,44,45,46)/t26-/m1/s1

Standard InChI Key:  LCBYEMBRULUYAU-AREMUKBSSA-N

Molfile:  

 
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M  CHG  2  29   1  31  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4560892

   ---

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: 744.84

Molecular Weight (Monoisotopic): 744.1394

AlogP: 5.06

#Rotatable Bonds: 14

Polar Surface Area: 185.25

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.58

CX Basic pKa: 6.76

CX LogP: 4.07

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.07

Np Likeness Score: -1.47

References

1. Mukherjee H, Su N, Belmonte MA, Hargreaves D, Patel J, Tentarelli S, Aquila B, Grimster NP..  (2019)  Discovery and optimization of covalent Bcl-xL antagonists.,  29  (23): [PMID:31606346] [10.1016/j.bmcl.2019.126682]

Source

Source(1):

• Scientific Literature