benzyl (S)-1-((S)-1-((S)-1-fluoro-6-guanidino-2-oxohexan-3-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamate

ID: ALA4540686

PubChem CID: 126679453

Max Phase: Preclinical

Molecular Formula: C23H35FN6O6

Molecular Weight: 510.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H35FN6O6/c1-14(2)19(30-23(35)36-13-15-7-4-3-5-8-15)21(34)29-17(12-31)20(33)28-16(18(32)11-24)9-6-10-27-22(25)26/h3-5,7-8,14,16-17,19,31H,6,9-13H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H4,25,26,27)/t16-,17-,19-/m0/s1

Standard InChI Key:  OFDILNLXAMBGLU-LNLFQRSKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540686

   ---

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: 510.57

Molecular Weight (Monoisotopic): 510.2602

AlogP: -0.30

#Rotatable Bonds: 15

Polar Surface Area: 195.73

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa: 11.66

CX LogP: -0.60

CX LogD: -2.57

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.09

Np Likeness Score: 0.14

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