3-(((S)-3-((S)-2-(((R)-2,3-Dihydro-1H-inden-1-yl)carbamoyl)piperidin-1-yl)-2-((S)-2-(methylamino)propanamido)-3-oxopropyl)carbamoyl)-4-methoxybenzenesulfonyl Fluoride

ID: ALA5203019

PubChem CID: 168292897

Max Phase: Preclinical

Molecular Formula: C30H38FN5O7S

Molecular Weight: 631.73

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21

Standard InChI:  InChI=1S/C30H38FN5O7S/c1-18(32-2)27(37)35-24(17-33-28(38)22-16-20(44(31,41)42)12-14-26(22)43-3)30(40)36-15-7-6-10-25(36)29(39)34-23-13-11-19-8-4-5-9-21(19)23/h4-5,8-9,12,14,16,18,23-25,32H,6-7,10-11,13,15,17H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/t18-,23+,24-,25-/m0/s1

Standard InChI Key:  UUJKVNYGEWQGHG-PVUOONDNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203019

   ---

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: 631.73

Molecular Weight (Monoisotopic): 631.2476

AlogP: 1.36

#Rotatable Bonds: 11

Polar Surface Area: 163.01

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 8.60

CX LogP: 1.20

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -0.63

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