benzyl 1-((S)-2-((S)-1-fluoro-6-guanidino-2-oxohexan-3-ylcarbamoyl)pyrrolidine-1-carbonyl)cyclopentylcarbamate

ID: ALA4585300

PubChem CID: 126678549

Max Phase: Preclinical

Molecular Formula: C26H37FN6O5

Molecular Weight: 532.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)CF

Standard InChI:  InChI=1S/C26H37FN6O5/c27-16-21(34)19(10-6-14-30-24(28)29)31-22(35)20-11-7-15-33(20)23(36)26(12-4-5-13-26)32-25(37)38-17-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-17H2,(H,31,35)(H,32,37)(H4,28,29,30)/t19-,20-/m0/s1

Standard InChI Key:  AENCVERYXDTKDW-PMACEKPBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4585300

   ---

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: 532.62

Molecular Weight (Monoisotopic): 532.2809

AlogP: 1.50

#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: 12.53

CX Basic pKa: 11.89

CX LogP: 0.96

CX LogD: -1.12

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.36

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