(S)-1-((S)-2-(4-bromobenzamido)-3-methylbutanoyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)piperidine-2-carboxamide

ID: ALA4566164

Chembl Id: CHEMBL4566164

PubChem CID: 126679905

Max Phase: Preclinical

Molecular Formula: C25H36BrFN6O4

Molecular Weight: 583.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C25H36BrFN6O4/c1-15(2)21(32-22(35)16-8-10-17(26)11-9-16)24(37)33-13-4-3-7-19(33)23(36)31-18(20(34)14-27)6-5-12-30-25(28)29/h8-11,15,18-19,21H,3-7,12-14H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1

Standard InChI Key:  WOASXYBZJTZADC-ZJOUEHCJSA-N

Alternative Forms

1. Parent:

   

   ALA4566164

   ---

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: 583.50

Molecular Weight (Monoisotopic): 582.1965

AlogP: 1.87

#Rotatable Bonds: 12

Polar Surface Area: 157.48

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.61

CX Basic pKa: 11.90

CX LogP: 1.56

CX LogD: -0.52

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.39

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