mannose-6-phosphate

ID: ALA4296692

Chembl Id: CHEMBL4296692

Cas Number: 723729-16-6

PubChem CID: 65127

Max Phase: Preclinical

Molecular Formula: C6H13O9P

Molecular Weight: 260.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1

Standard InChI Key:  NBSCHQHZLSJFNQ-QTVWNMPRSA-N

Alternative Forms

1. Parent:

   

   ALA4296692

   Mannose-6-phosphate

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 260.13

Molecular Weight (Monoisotopic): 260.0297

AlogP: -3.10

#Rotatable Bonds: 3

Polar Surface Area: 156.91

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.22

CX Basic pKa: ┄

CX LogP: -3.06

CX LogD: -6.59

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.29

Np Likeness Score: 2.27

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]

2. Jeanjean A, Gary-Bobo M, Nirdé P, Leiris S, Garcia M, Morère A..  (2008)  Synthesis of new sulfonate and phosphonate derivatives for cation-independent mannose 6-phosphate receptor targeting.,  18  (23): [PMID:18929485] [10.1016/j.bmcl.2008.09.101]

Source

Source(1):

• Scientific Literature