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

ID: ALA5200297

PubChem CID: 168290546

Max Phase: Preclinical

Molecular Formula: C28H34FN5O6S

Molecular Weight: 587.67

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1

Standard InChI:  InChI=1S/C28H34FN5O6S/c1-17(30-2)25(35)33-23(16-31-26(36)20-9-5-10-22(15-20)41(29,39)40)28(38)34-12-6-11-24(34)27(37)32-21-13-18-7-3-4-8-19(18)14-21/h3-5,7-10,15,17,21,23-24,30H,6,11-14,16H2,1-2H3,(H,31,36)(H,32,37)(H,33,35)/t17-,23-,24-/m0/s1

Standard InChI Key:  CEOLXASLSSYUAD-DPSWKAHMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200297

   ---

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: 587.67

Molecular Weight (Monoisotopic): 587.2214

AlogP: 0.44

#Rotatable Bonds: 10

Polar Surface Area: 153.78

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 8.60

CX LogP: 0.76

CX LogD: -0.46

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -0.68

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