benzyl (S)-1-((2S,4R)-2-((S)-1-fluoro-6-guanidino-2-oxohexan-3-ylcarbamoyl)-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate

ID: ALA4520743

PubChem CID: 126678487

Max Phase: Preclinical

Molecular Formula: C25H37FN6O6

Molecular Weight: 536.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C25H37FN6O6/c1-15(2)21(31-25(37)38-14-16-7-4-3-5-8-16)23(36)32-13-17(33)11-19(32)22(35)30-18(20(34)12-26)9-6-10-29-24(27)28/h3-5,7-8,15,17-19,21,33H,6,9-14H2,1-2H3,(H,30,35)(H,31,37)(H4,27,28,29)/t17-,18+,19+,21+/m1/s1

Standard InChI Key:  HJZAXUZRCQCUIN-JKBKZWBZSA-N

Molfile:  

 
     RDKit          2D

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  5 35  1  6
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 36 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520743

   ---

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: 536.61

Molecular Weight (Monoisotopic): 536.2759

AlogP: 0.19

#Rotatable Bonds: 13

Polar Surface Area: 186.94

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.51

CX Basic pKa: 11.88

CX LogP: -0.32

CX LogD: -2.40

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.12

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