benzyl (S)-1-((S)-2-((S)-1-fluoro-6-guanidino-2-oxohexan-3-ylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylcarbamate

ID: ALA4543670

PubChem CID: 126678486

Max Phase: Preclinical

Molecular Formula: C26H39FN6O5

Molecular Weight: 534.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C26H39FN6O5/c1-26(2,3)21(32-25(37)38-16-17-9-5-4-6-10-17)23(36)33-14-8-12-19(33)22(35)31-18(20(34)15-27)11-7-13-30-24(28)29/h4-6,9-10,18-19,21H,7-8,11-16H2,1-3H3,(H,31,35)(H,32,37)(H4,28,29,30)/t18-,19-,21+/m0/s1

Standard InChI Key:  NRELOTVFKVYKOS-IRFCIJBXSA-N

Molfile:  

 
     RDKit          2D

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 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4543670

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.63

Molecular Weight (Monoisotopic): 534.2966

AlogP: 1.61

#Rotatable Bonds: 12

Polar Surface Area: 166.71

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.61

CX Basic pKa: 11.90

CX LogP: 1.22

CX LogD: -0.87

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.03

References

1. Hatcher JM, Du G, Fontán L, Us I, Qiao Q, Chennamadhavuni S, Shao J, Wu H, Melnick A, Gray NS, Scott DA..  (2019)  Peptide-based covalent inhibitors of MALT1 paracaspase.,  29  (11): [PMID:30954428] [10.1016/j.bmcl.2019.03.046]

Source

Source(1):

• Scientific Literature