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

ID: ALA4584688

PubChem CID: 126678603

Max Phase: Preclinical

Molecular Formula: C25H34FN7O4

Molecular Weight: 515.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C25H34FN7O4/c1-15(2)21(32-22(35)17-9-7-16(14-27)8-10-17)24(37)33-12-4-6-19(33)23(36)31-18(20(34)13-26)5-3-11-30-25(28)29/h7-10,15,18-19,21H,3-6,11-13H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1

Standard InChI Key:  BVMZXZRERIJSGE-ZJOUEHCJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584688

   ---

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: 515.59

Molecular Weight (Monoisotopic): 515.2656

AlogP: 0.59

#Rotatable Bonds: 12

Polar Surface Area: 181.27

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.53

CX Basic pKa: 11.89

CX LogP: 0.20

CX LogD: -1.88

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -0.56

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