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Compounds
ALA94500

(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionic acid 6-(3-carbamoyl-[1,2,4]triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl ester

ID: ALA94500

Chembl Id: CHEMBL94500

PubChem CID: 44327840

Max Phase: Preclinical

Molecular Formula: C27H34N6O8

Molecular Weight: 570.60

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C2OC(C)(C)OC12

Standard InChI: InChI=1S/C27H34N6O8/c1-26(2,3)41-25(36)31-17(10-14-11-29-16-9-7-6-8-15(14)16)24(35)37-12-18-19-20(40-27(4,5)39-19)23(38-18)33-13-30-22(32-33)21(28)34/h6-9,11,13,17-20,23,29H,10,12H2,1-5H3,(H2,28,34)(H,31,36)/t17-,18?,19?,20?,23?/m0/s1

Standard InChI Key: OFFGCOFMSDCDRO-JLEDNIFVSA-N

Alternative Forms

Parent:

ALA94500
[4-(3-carbamoyl-1,2,4-triazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Associated Targets(non-human)

Influenza A virus (11224 Activities)

Explore this target

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

Newcastle disease virus (78 Activities)

Explore this target

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

Suid alphaherpesvirus 1 (32 Activities)

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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: 570.60	Molecular Weight (Monoisotopic): 570.2438	AlogP: 1.96	#Rotatable Bonds: 8
Polar Surface Area: 181.91	Molecular Species: NEUTRAL	HBA: 11	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.99	CX Basic pKa: ┄	CX LogP: 2.26	CX LogD: 2.26
Aromatic Rings: 3	Heavy Atoms: 41	QED Weighted: 0.34	Np Likeness Score: -0.07

References

1. Zakharieva R, Galabov A, Nikolova N. (1994) Synthesis and antiviral activity of amino acid esters of ribavirin, 4 (24): [10.1016/S0960-894X(01)80822-2]

Source

Source(1):

Scientific Literature