benzyl (S)-1-((S)-2-((S)-1-fluoro-6-guanidino-2-oxohexan-3-ylcarbamoyl)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-ylcarbamate

ID: ALA4560183

PubChem CID: 126678550

Max Phase: Preclinical

Molecular Formula: C29H37FN6O5

Molecular Weight: 568.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF

Standard InChI:  InChI=1S/C29H37FN6O5/c30-18-25(37)22(13-7-15-33-28(31)32)34-26(38)24-14-8-16-36(24)27(39)23(17-20-9-3-1-4-10-20)35-29(40)41-19-21-11-5-2-6-12-21/h1-6,9-12,22-24H,7-8,13-19H2,(H,34,38)(H,35,40)(H4,31,32,33)/t22-,23-,24-/m0/s1

Standard InChI Key:  SJQUCISUQHPEBG-HJOGWXRNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560183

   ---

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: 568.65

Molecular Weight (Monoisotopic): 568.2809

AlogP: 1.80

#Rotatable Bonds: 14

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: 12.55

CX Basic pKa: 11.89

CX LogP: 1.60

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.18

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