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Compounds
ALA101112

(E)-3-{4-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-((S)-1-hydroxy-ethyl)-tetrahydro-furan-2-yloxy]-3-hydroxy-phenyl}-N-[(2S,3S,5R)-5-(6-dimethylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-2-methyl-acrylamide

ID: ALA101112

Chembl Id: CHEMBL101112

PubChem CID: 44331883

Max Phase: Preclinical

Molecular Formula: C28H36N6O10

Molecular Weight: 616.63

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@H]1C(O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO

Standard InChI: InChI=1S/C28H36N6O10/c1-12(7-14-5-6-16(15(37)8-14)43-28-22(40)21(39)23(44-28)13(2)36)26(41)32-18-17(9-35)42-27(20(18)38)34-11-31-19-24(33(3)4)29-10-30-25(19)34/h5-8,10-11,13,17-18,20-23,27-28,35-40H,9H2,1-4H3,(H,32,41)/b12-7+/t13-,17+,18+,20?,21-,22-,23+,27+,28+/m0/s1

Standard InChI Key: RRXZWAUCUGYZPO-IAUAELESSA-N

Alternative Forms

Parent:

ALA101112
(E)-3-[4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3-hydroxyphenyl]-N-[(2S,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

Associated Targets(non-human)

Brachyspira hyodysenteriae (140 Activities)

Explore this target

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

Pasteurella multocida (1166 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: 616.63	Molecular Weight (Monoisotopic): 616.2493	AlogP: -1.36	#Rotatable Bonds: 9
Polar Surface Area: 225.01	Molecular Species: NEUTRAL	HBA: 15	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.67	CX Basic pKa: 4.62	CX LogP: -0.52	CX LogD: -0.52
Aromatic Rings: 3	Heavy Atoms: 44	QED Weighted: 0.14	Np Likeness Score: 1.01

References

1. Hecker SJ, Lilley SC, Minich ML, Werner KM. (1993) Application of hygromycin a structure activity relationships to the antibiotic A201A., 3 (2): [10.1016/S0960-894X(01)80896-9]

Source

Source(1):

Scientific Literature