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

ID: ALA5169527

PubChem CID: 168269798

Max Phase: Preclinical

Molecular Formula: C30H39FN6O8S

Molecular Weight: 662.74

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](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C30H39FN6O8S/c1-18(33-2)27(39)36-23(17-34-28(40)21-16-20(46(31,43)44)12-13-25(21)45-3)30(42)37-14-8-7-11-24(37)29(41)35-22(26(32)38)15-19-9-5-4-6-10-19/h4-6,9-10,12-13,16,18,22-24,33H,7-8,11,14-15,17H2,1-3H3,(H2,32,38)(H,34,40)(H,35,41)(H,36,39)/t18-,22-,23-,24-/m0/s1

Standard InChI Key:  JFRBABAIJRXKHS-IMNFJDCFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5169527

   ---

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: 662.74

Molecular Weight (Monoisotopic): 662.2534

AlogP: -0.23

#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: 11.45

CX Basic pKa: 8.60

CX LogP: -0.17

CX LogD: -1.39

Aromatic Rings: 2

Heavy Atoms: 46

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