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Compounds
ALA5220586

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]-4-amino-4-oxo-butanoic acid

ID: ALA5220586

Chembl Id: CHEMBL5220586

PubChem CID: 168299867

Max Phase: Preclinical

Molecular Formula: C57H89N17O19

Molecular Weight: 1316.44

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C

Standard InChI: InChI=1S/C57H89N17O19/c1-26(2)43(72-50(87)33(16-12-20-62-57(60)61)68-53(90)38(25-75)66-31(8)76)55(92)73-44(27(3)4)56(93)74-21-13-17-39(74)54(91)65-30(7)46(83)67-34(18-19-40(58)77)49(86)71-36(22-32-14-10-9-11-15-32)51(88)63-29(6)48(85)70-37(24-42(80)81)52(89)64-28(5)47(84)69-35(45(59)82)23-41(78)79/h9-11,14-15,26-30,33-39,43-44,75H,12-13,16-25H2,1-8H3,(H2,58,77)(H2,59,82)(H,63,88)(H,64,89)(H,65,91)(H,66,76)(H,67,83)(H,68,90)(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,92)(H,78,79)(H,80,81)(H4,60,61,62)/t28-,29+,30+,33-,34-,35-,36-,37-,38-,39-,43-,44-/m0/s1

Standard InChI Key: OEGDDALGWUPNPV-IICYXNPTSA-N

Alternative Forms

Parent:

ALA5220586
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Associated Targets(Human)

PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)

Discover Target: PRMT5

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:	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: 1316.44	Molecular Weight (Monoisotopic): 1315.6521	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. Krzyzanowski A, Esser LM, Willaume A, Prudent R, Peter C, 't Hart P, Waldmann H.. (2022) Development of Macrocyclic PRMT5-Adaptor Protein Interaction Inhibitors., 65 (22.0): [PMID:36378254] [10.1021/acs.jmedchem.2c01273]

Source

Source(1):

Scientific Literature