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Compounds
ALA5075935

[[4-[[3-[2-[2-[[(1S)-2-[[2-[[(1S)-1-[[2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

ID: ALA5075935

Chembl Id: CHEMBL5075935

PubChem CID: 166626550

Max Phase: Preclinical

Molecular Formula: C39H67N16O23P3S

Molecular Weight: 1253.04

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(N)=O

Standard InChI: InChI=1S/C39H67N16O23P3S/c1-19(32(41)63)52-24(58)11-47-34(64)20(5-4-7-46-38(42)43)53-25(59)12-48-35(65)21(13-56)54-26(60)15-82-10-9-44-23(57)6-8-45-36(66)30(62)39(2,3)16-75-81(72,73)78-80(70,71)74-14-22-28(61)29(77-79(67,68)69)37(76-22)55-18-51-27-31(40)49-17-50-33(27)55/h17-22,28-30,37,56,61-62H,4-16H2,1-3H3,(H2,41,63)(H,44,57)(H,45,66)(H,47,64)(H,48,65)(H,52,58)(H,53,59)(H,54,60)(H,70,71)(H,72,73)(H2,40,49,50)(H4,42,43,46)(H2,67,68,69)/t19-,20-,21-,22+,28+,29+,30?,37+/m0/s1

Standard InChI Key: APXPUOATHNWDSY-CXBCRSPRSA-N

Alternative Forms

Parent:

ALA5075935
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Associated Targets(Human)

NAA40 Tbio N-alpha-acetyltransferase 40 (38 Activities)

Discover Target: NAA40

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: 1253.04	Molecular Weight (Monoisotopic): 1252.3499	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. Deng Y, Deng S, Ho YH, Gardner SM, Huang Z, Marmorstein R, Huang R.. (2021) Novel Bisubstrate Inhibitors for Protein N-Terminal Acetyltransferase D., 64 (12.0): [PMID:34110812] [10.1021/acs.jmedchem.1c00141]

Source

Source(1):

Scientific Literature