(S)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)-1-((S)-3-methyl-2-(methylamino)butanoyl)pyrrolidine-2-carboxamide

ID: ALA4565072

Chembl Id: CHEMBL4565072

PubChem CID: 126678464

Max Phase: Preclinical

Molecular Formula: C18H33FN6O3

Molecular Weight: 400.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[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/C18H33FN6O3/c1-11(2)15(22-3)17(28)25-9-5-7-13(25)16(27)24-12(14(26)10-19)6-4-8-23-18(20)21/h11-13,15,22H,4-10H2,1-3H3,(H,24,27)(H4,20,21,23)/t12-,13-,15-/m0/s1

Standard InChI Key:  XFSAHYSRADWIEC-YDHLFZDLSA-N

Alternative Forms

1. Parent:

   

   ALA4565072

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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: 400.50

Molecular Weight (Monoisotopic): 400.2598

AlogP: -0.49

#Rotatable Bonds: 11

Polar Surface Area: 140.41

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.90

CX Basic pKa: 11.94

CX LogP: -0.88

CX LogD: -4.41

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.18

Np Likeness Score: 0.04

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