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

ID: ALA4444966

Chembl Id: CHEMBL4444966

PubChem CID: 126678518

Max Phase: Preclinical

Molecular Formula: C26H39FN6O5

Molecular Weight: 534.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)N(C)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C26H39FN6O5/c1-17(2)22(32(3)26(37)38-16-18-9-5-4-6-10-18)24(36)33-14-8-12-20(33)23(35)31-19(21(34)15-27)11-7-13-30-25(28)29/h4-6,9-10,17,19-20,22H,7-8,11-16H2,1-3H3,(H,31,35)(H4,28,29,30)/t19-,20-,22-/m0/s1

Standard InChI Key:  JLHOSOSPYZBXLQ-ONTIZHBOSA-N

Alternative Forms

1. Parent:

   

   ALA4444966

   ---

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: 534.63

Molecular Weight (Monoisotopic): 534.2966

AlogP: 1.56

#Rotatable Bonds: 13

Polar Surface Area: 157.92

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.70

CX Basic pKa: 11.92

CX LogP: 1.07

CX LogD: -1.02

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.17

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