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Compounds
ALA1230055

(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid

ID: ALA1230055

Chembl Id: CHEMBL1230055

PubChem CID: 49786972

Max Phase: Preclinical

Molecular Formula: C21H25ClN6O5S

Molecular Weight: 508.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O

Standard InChI: InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1

Standard InChI Key: VGYBDYWAAOWMTJ-SWQDORGXSA-N

Alternative Forms

Parent:

ALA1230055
(S)-2-Amino-4-(((2s,3s,4r,5r)-5-(6-(3-Chlorobenzylamino)-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)methylthio)butanoic Acid

Associated Targets(Human)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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

RNMT Tchem mRNA cap guanine-N7 methyltransferase (30 Activities)

Discover Target: RNMT

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

Associated Targets(non-human)

Nonstructural protein 5 (92 Activities)

Explore this target

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: Small molecule	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: 508.99	Molecular Weight (Monoisotopic): 508.1296	AlogP: 1.25	#Rotatable Bonds: 10
Polar Surface Area: 168.64	Molecular Species: ZWITTERION	HBA: 11	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.81	CX Basic pKa: 9.50	CX LogP: -1.39	CX LogD: -1.39
Aromatic Rings: 3	Heavy Atoms: 34	QED Weighted: 0.25	Np Likeness Score: -0.04

References

1. Tao Z, Cao R, Yan Y, Huang G, Lv K, Li W, Geng Y, Zhao L, Wang A, He Q, Yang J, Fan S, Huang M, Guo H, Zhong W, Liu M.. (2018) Design, synthesis and in vitro anti-Zika virus evaluation of novel Sinefungin derivatives., 157 [PMID:30170321] [10.1016/j.ejmech.2018.08.057]
2. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

Scientific Literature