benzyl (S)-5-((1r,4S)-4-(aminomethyl)cyclohexanecarboxamido)-7-(4-benzoylphenoxy)-6-oxoheptylcarbamate

ID: ALA4550530

PubChem CID: 15101698

Max Phase: Preclinical

Molecular Formula: C36H43N3O6

Molecular Weight: 613.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@H]1CC[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C36H43N3O6/c37-23-26-14-16-30(17-15-26)35(42)39-32(13-7-8-22-38-36(43)45-24-27-9-3-1-4-10-27)33(40)25-44-31-20-18-29(19-21-31)34(41)28-11-5-2-6-12-28/h1-6,9-12,18-21,26,30,32H,7-8,13-17,22-25,37H2,(H,38,43)(H,39,42)/t26-,30-,32-/m0/s1

Standard InChI Key:  OYTXYKWUMMBPBX-SWCXXNJTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4550530

   benzyl N-[(5S)-5-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-7-(4-benzoylphenoxy)-6-oxoheptyl]carbamate

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: 613.76

Molecular Weight (Monoisotopic): 613.3152

AlogP: 5.21

#Rotatable Bonds: 16

Polar Surface Area: 136.82

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.70

CX Basic pKa: 10.02

CX LogP: 5.51

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.52

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