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

ID: ALA4461333

Chembl Id: CHEMBL4461333

PubChem CID: 126678488

Max Phase: Preclinical

Molecular Formula: C25H37FN6O5

Molecular Weight: 520.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(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/C25H37FN6O5/c1-16(2)21(31-25(36)37-15-17-8-4-3-5-9-17)23(35)32-13-7-11-19(32)22(34)30-18(20(33)14-26)10-6-12-29-24(27)28/h3-5,8-9,16,18-19,21H,6-7,10-15H2,1-2H3,(H,30,34)(H,31,36)(H4,27,28,29)/t18-,19-,21-/m0/s1

Standard InChI Key:  PYBHTUWIUGYAGW-ZJOUEHCJSA-N

Alternative Forms

1. Parent:

   

   ALA4461333

   ---

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: 520.61

Molecular Weight (Monoisotopic): 520.2809

AlogP: 1.22

#Rotatable Bonds: 13

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: 12.58

CX Basic pKa: 11.90

CX LogP: 0.83

CX LogD: -1.25

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -0.23

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