ID: ALA4565072

Max Phase: Preclinical

Molecular Formula: C18H33FN6O3

Molecular Weight: 400.50

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(Human)

OCI-Ly3 192 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mucosa-associated lymphoid tissue lymphoma translocation protein 1 705 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

OCI-Ly1 107 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 400.50Molecular Weight (Monoisotopic): 400.2598AlogP: -0.49#Rotatable Bonds: 11
Polar Surface Area: 140.41Molecular Species: BASEHBA: 5HBD: 5
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.90CX Basic pKa: 11.94CX LogP: -0.88CX LogD: -4.41
Aromatic Rings: 0Heavy Atoms: 28QED Weighted: 0.18Np 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