benzyl (S)-1-((S)-1-((S)-2-((S)-1-fluoro-6-guanidino-2-oxohexan-3-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate

ID: ALA4517467

Chembl Id: CHEMBL4517467

PubChem CID: 126678607

Max Phase: Preclinical

Molecular Formula: C31H48FN7O6

Molecular Weight: 633.77

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H48FN7O6/c1-19(2)16-23(37-31(44)45-18-21-10-6-5-7-11-21)27(41)38-26(20(3)4)29(43)39-15-9-13-24(39)28(42)36-22(25(40)17-32)12-8-14-35-30(33)34/h5-7,10-11,19-20,22-24,26H,8-9,12-18H2,1-4H3,(H,36,42)(H,37,44)(H,38,41)(H4,33,34,35)/t22-,23-,24-,26-/m0/s1

Standard InChI Key:  GMZBJLPXLOYLJY-IGRGDXOOSA-N

Alternative Forms

1. Parent:

   

   ALA4517467

   ---

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: 633.77

Molecular Weight (Monoisotopic): 633.3650

AlogP: 1.75

#Rotatable Bonds: 17

Polar Surface Area: 195.81

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.17

CX Basic pKa: 11.77

CX LogP: 1.50

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: -0.13

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