ID: ALA4792554

Max Phase: Preclinical

Molecular Formula: C32H45NNa6O43S6

Molecular Weight: 1330.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C32H51NO43S6.6Na/c1-7-19(72-78(48,49)50)25(75-81(57,58)59)17(39)31(64-7)66-11-4-12(27(41)42)67-30(15(11)37)70-23-14(33-9(3)35)29(68-13(6-63-77(45,46)47)22(23)74-80(54,55)56)71-24(16(38)28(43)44)21(10(36)5-34)69-32-18(40)26(76-82(60,61)62)20(8(2)65-32)73-79(51,52)53;;;;;;/h4,7-8,10-11,13-26,29-32,34,36-40H,5-6H2,1-3H3,(H,33,35)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6/t7-,8-,10-,11-,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24+,25-,26-,29-,30-,31-,32-;;;;;;/m0....../s1

Standard InChI Key:  UWTRQPMYWUMSLT-HHBAWIGLSA-H

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1330.13

Molecular Weight (Monoisotopic): 1329.0159

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. Sun H,Gao N,Ren L,Liu S,Lin L,Zheng W,Zhou L,Yin R,Zhao J.  (2020)  The components and activities analysis of a novel anticoagulant candidate dHG-5.,  207  [PMID:32942073] [10.1016/j.ejmech.2020.112796]

Source

Source(1):

• Scientific Literature