3-(((S)-3-((S)-3-(((S)-1-Amino-1-oxo-3-phenylpropan-2-yl)-carbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-2-((S)-2-(methylamino)propanamido)-3-oxopropyl)carbamoyl)-4-methoxybenzenesulfonyl Fluoride

ID: ALA5193194

PubChem CID: 168287021

Max Phase: Preclinical

Molecular Formula: C34H39FN6O8S

Molecular Weight: 710.79

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C34H39FN6O8S/c1-20(37-2)31(43)40-27(18-38-32(44)25-17-24(50(35,47)48)13-14-29(25)49-3)34(46)41-19-23-12-8-7-11-22(23)16-28(41)33(45)39-26(30(36)42)15-21-9-5-4-6-10-21/h4-14,17,20,26-28,37H,15-16,18-19H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/t20-,26-,27-,28-/m0/s1

Standard InChI Key:  JUOKIFQCAPGRNU-PFCIVCCVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193194

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 710.79

Molecular Weight (Monoisotopic): 710.2534

AlogP: 0.34

#Rotatable Bonds: 14

Polar Surface Area: 206.10

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.47

CX Basic pKa: 8.60

CX LogP: 0.75

CX LogD: -0.48

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -0.50

References

1. Udompholkul P, Baggio C, Gambini L, Alboreggia G, Pellecchia M..  (2021)  Lysine Covalent Antagonists of Melanoma Inhibitors of Apoptosis Protein.,  64  (21.0): [PMID:34705456] [10.1021/acs.jmedchem.1c01459]

Source

Source(1):

• Scientific Literature