(S)-6-amino-N-(4-benzoylphenyl)-2-(4-methylphenylsulfonamido)hexanamide

ID: ALA4474476

PubChem CID: 155537066

Max Phase: Preclinical

Molecular Formula: C26H29N3O4S

Molecular Weight: 479.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C26H29N3O4S/c1-19-10-16-23(17-11-19)34(32,33)29-24(9-5-6-18-27)26(31)28-22-14-12-21(13-15-22)25(30)20-7-3-2-4-8-20/h2-4,7-8,10-17,24,29H,5-6,9,18,27H2,1H3,(H,28,31)/t24-/m0/s1

Standard InChI Key:  KZQBMVFWWVELDK-DEOSSOPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474476

   ---

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: 479.60

Molecular Weight (Monoisotopic): 479.1879

AlogP: 3.64

#Rotatable Bonds: 11

Polar Surface Area: 118.36

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.59

CX Basic pKa: 9.98

CX LogP: 3.61

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.90

References

1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

Source

Source(1):

• Scientific Literature