[(2R,3S,4S,5S,6R)-6-{[(2S,3S,4S,5S,6R)-2-{[(1S,2R)-1-{[(1S)-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}-5-acetamidopentyl]carbamoyl}-1-acetamidopropan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

ID: ALA1162088

Chembl Id: CHEMBL1162088

PubChem CID: 44449275

Max Phase: Preclinical

Molecular Formula: C42H75N5O33P2

Molecular Weight: 1240.01

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(C)=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(=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

Standard InChI:  InChI=1S/C42H75N5O33P2/c1-13(73-41-34(30(58)24(52)18(9-48)75-41)79-39-32(60)28(56)26(54)20(77-39)11-71-81(65,66)67)22(36(43)62)47-37(63)17(7-5-6-8-44-15(3)50)46-38(64)23(45-16(4)51)14(2)74-42-35(31(59)25(53)19(10-49)76-42)80-40-33(61)29(57)27(55)21(78-40)12-72-82(68,69)70/h13-14,17-35,39-42,48-49,52-61H,5-12H2,1-4H3,(H2,43,62)(H,44,50)(H,45,51)(H,46,64)(H,47,63)(H2,65,66,67)(H2,68,69,70)/t13-,14-,17+,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,39-,40-,41+,42+/m1/s1

Standard InChI Key:  YDWRWNQQNZYFNG-UNWBVMRJSA-N

Associated Targets(Human)

IGF2R Tclin Insulin-like growth factor II receptor (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1240.01Molecular Weight (Monoisotopic): 1239.3820AlogP: #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