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Compounds
ALA1162089

[(2R,3S,4S,5S,6R)-6-{[(2S,3S,4S,5S,6R)-2-{[(1S,2R)-1-{[(1S)-5-[(2-aminophenyl)formamido]-1-{[(1S,2R)-1-carbamoyl-2-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}propyl]carbamoyl}pentyl]carbamoyl}-1-acetamidopropan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

ID: ALA1162089

Chembl Id: CHEMBL1162089

Cas Number: 159322-83-5

PubChem CID: 10102934

Max Phase: Preclinical

Molecular Formula: C47H78N6O33P2

Molecular Weight: 1317.10

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)c1ccccc1N)C(=O)N[C@H](C(N)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C47H78N6O33P2/c1-16(79-46-38(34(63)28(57)22(12-54)81-46)85-44-36(65)32(61)30(59)24(83-44)14-77-87(71,72)73)26(40(49)67)53-42(69)21(10-6-7-11-50-41(68)19-8-4-5-9-20(19)48)52-43(70)27(51-18(3)56)17(2)80-47-39(35(64)29(58)23(13-55)82-47)86-45-37(66)33(62)31(60)25(84-45)15-78-88(74,75)76/h4-5,8-9,16-17,21-39,44-47,54-55,57-66H,6-7,10-15,48H2,1-3H3,(H2,49,67)(H,50,68)(H,51,56)(H,52,70)(H,53,69)(H2,71,72,73)(H2,74,75,76)/t16-,17-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,44-,45-,46+,47+/m1/s1

Standard InChI Key: DZUSBXJINHNHFI-VBKORLTRSA-N

Alternative Forms

Parent:

ALA1162089
L-Threoninamide, N-acetyl-O-[2-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranosyl]-L-threonyl-N6-(2-aminobenzoyl)-L-lysyl-O-[2-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranosyl]-

Associated Targets(Human)

IGF2R Tclin Insulin-like growth factor II receptor (20 Activities)

Discover Target: IGF2R

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: 1317.10	Molecular Weight (Monoisotopic): 1316.4085	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. Fei X, Connelly CM, MacDonald RG, Berkowitz DB.. (2008) A set of phosphatase-inert "molecular rulers" to probe for bivalent mannose 6-phosphate ligand-receptor interactions., 18 (10): [PMID:18068981] [10.1016/j.bmcl.2007.11.094]

Source

Source(1):

Scientific Literature