(R)-4'-Fluoro-2-(methylsulfonyl)-N-(4-(4-morpholino-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonyl)biphenyl-4-carboxamide

ID: ALA4446373

PubChem CID: 155518816

Max Phase: Preclinical

Molecular Formula: C34H35FN4O8S3

Molecular Weight: 742.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C34H35FN4O8S3/c1-49(43,44)33-21-25(9-13-30(33)24-7-10-26(35)11-8-24)34(40)37-50(45,46)29-12-14-31(32(22-29)39(41)42)36-27(15-16-38-17-19-47-20-18-38)23-48-28-5-3-2-4-6-28/h2-14,21-22,27,36H,15-20,23H2,1H3,(H,37,40)/t27-/m1/s1

Standard InChI Key:  SHBJYYFMMRJMMJ-HHHXNRCGSA-N

Molfile:  

 
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M  CHG  2  29   1  31  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4446373

   ---

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: 742.87

Molecular Weight (Monoisotopic): 742.1601

AlogP: 5.22

#Rotatable Bonds: 14

Polar Surface Area: 165.02

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.26

CX Basic pKa: 6.76

CX LogP: 3.96

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -1.61

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