sodium[10-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfonatooxy-tetrahydropyran-2-yl]methylamino]-2-oxo-ethyl]amino]-10-oxo-decyl]sulfate

ID: ALA2087900

Chembl Id: CHEMBL2087900

PubChem CID: 70682739

Max Phase: Preclinical

Molecular Formula: C21H36N2Na4O20S4

Molecular Weight: 768.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C21H40N2O20S4.4Na/c1-3-23(17(25)11-9-7-5-4-6-8-10-12-39-44(26,27)28)14-16(24)22-13-15-18(41-45(29,30)31)19(42-46(32,33)34)20(21(38-2)40-15)43-47(35,36)37;;;;/h15,18-21H,3-14H2,1-2H3,(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4/t15-,18-,19+,20+,21+;;;;/m1..../s1

Standard InChI Key:  MPMKKLXXRQKJIX-LFQXAOLLSA-J

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

Calculated Properties

Molecular Weight: 768.81

Molecular Weight (Monoisotopic): 768.1057

AlogP: -1.17

#Rotatable Bonds: 23

Polar Surface Area: 322.27

Molecular Species: ACID

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.79

CX Basic pKa: ┄

CX LogP: -7.93

CX LogD: -10.01

Aromatic Rings: ┄

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: 0.21

References

1. Liu L, Li C, Cochran S, Feder D, Guddat LW, Ferro V..  (2012)  A focused sulfated glycoconjugate Ugi library for probing heparan sulfate-binding angiogenic growth factors.,  22  (19): [PMID:22929233] [10.1016/j.bmcl.2012.08.001]

Source

Source(1):

• Scientific Literature