3-(((S)-3-((S)-2-(((S)-1-Amino-1-oxo-3-phenylpropan-2-yl)-carbamoyl)pyrrolidin1-yl)-2-((S)-2-(methylamino)propanamido)-3-oxopropyl)carbamoyl)-4-methoxybenzenesulfonyl Fluoride

ID: ALA5175233

PubChem CID: 168274513

Max Phase: Preclinical

Molecular Formula: C29H37FN6O8S

Molecular Weight: 648.71

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C29H37FN6O8S/c1-17(32-2)26(38)35-22(16-33-27(39)20-15-19(45(30,42)43)11-12-24(20)44-3)29(41)36-13-7-10-23(36)28(40)34-21(25(31)37)14-18-8-5-4-6-9-18/h4-6,8-9,11-12,15,17,21-23,32H,7,10,13-14,16H2,1-3H3,(H2,31,37)(H,33,39)(H,34,40)(H,35,38)/t17-,21-,22-,23-/m0/s1

Standard InChI Key:  IQCPDUVZKKMYAI-ZMVGRULKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5175233

   ---

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: 648.71

Molecular Weight (Monoisotopic): 648.2378

AlogP: -0.62

#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: 11.41

CX Basic pKa: 8.60

CX LogP: -0.61

CX LogD: -1.84

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -0.53

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