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Compounds
ALA4454151

6-amino-N-(2-((S)-2-(N-(2-((2S,3R)-2-amino-3-hydroxybutanamido)ethyl)-3-mercaptopropanamido)-5-guanidinopentanamido)ethyl)-N-((S)-1-(2-(N-((S)-1,6-diamino-1-oxohexan-2-yl)-5-guanidinopentanamido)ethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)hexanamide

ID: ALA4454151

Chembl Id: CHEMBL4454151

PubChem CID: 134814649

Max Phase: Preclinical

Molecular Formula: C43H82N18O8S

Molecular Weight: 1011.31

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)NCCN(C(=O)CCS)[C@@H](CCCNC(=N)N)C(=O)NCCN(C(=O)CCCCCN)[C@@H](Cc1c[nH]cn1)C(=O)NCCN(C(=O)CCCCNC(=N)N)[C@@H](CCCCN)C(N)=O

Standard InChI: InChI=1S/C43H82N18O8S/c1-29(62)37(46)41(69)55-21-23-60(36(65)14-25-70)32(11-9-18-57-43(50)51)39(67)53-20-24-61(35(64)12-3-2-6-15-44)33(26-30-27-52-28-58-30)40(68)54-19-22-59(31(38(47)66)10-4-7-16-45)34(63)13-5-8-17-56-42(48)49/h27-29,31-33,37,62,70H,2-26,44-46H2,1H3,(H2,47,66)(H,52,58)(H,53,67)(H,54,68)(H,55,69)(H4,48,49,56)(H4,50,51,57)/t29-,31+,32+,33+,37+/m1/s1

Standard InChI Key: BNJPCKZBSJLRII-NCJDHVBUSA-N

Alternative Forms

Parent:

ALA4454151
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Associated Targets(Human)

FAS Tbio Tumor necrosis factor receptor superfamily member 6 (11 Activities)

Discover Target: FAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1011.31	Molecular Weight (Monoisotopic): 1010.6284	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Nguyen HT, Guégan JP, Best D, van de Weghe P, Levoin N, Legembre P, Jean M.. (2019) Probing the side chain tolerance for inhibitors of the CD95/PLCγ1 interaction., 29 (21): [PMID:31526605] [10.1016/j.bmcl.2019.126669]
2. Nguyen HT, Guégan JP, Poissonnier A, Jouan F, Best D, van de Weghe P, Vacher P, Levoin N, Legembre P, Jean M.. (2019) Synthesis of peptidomimetics and chemo-biological tools for CD95/PLCγ1 interaction analysis., 29 (16): [PMID:31301931] [10.1016/j.bmcl.2019.07.006]

Source

Source(1):

Scientific Literature