ID: ALA4776800

Max Phase: Preclinical

Molecular Formula: C52H72N2Na10O69S10

Molecular Weight: 2159.84

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]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3OC(C(=O)[O-])=C[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](S(=O)(=O)O)[C@@H]4O)[C@H]3O)[C@H]2NC(C)=O)[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+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C52H82N2O69S10.10Na/c1-10-28(117-127(80,81)82)38(122-132(95,96)97)25(62)49(103-10)110-31(15(58)7-55)36(23(60)44(67)68)113-46-20(53-13(4)56)35(33(121-131(92,93)94)18(108-46)8-101-125(74,75)76)112-51-24(61)37(114-50-26(63)39(123-133(98,99)100)29(11(2)104-50)118-128(83,84)85)40(41(116-51)45(69)70)115-47-21(54-14(5)57)34(32(120-130(89,90)91)19(109-47)9-102-126(77,78)79)111-48-22(59)16(6-17(107-48)43(65)66)106-52-27(64)42(124(71,72)73)30(12(3)105-52)119-129(86,87)88;;;;;;;;;;/h6,10-12,15-16,18-42,46-52,55,58-64H,7-9H2,1-5H3,(H,53,56)(H,54,57)(H,65,66)(H,67,68)(H,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100);;;;;;;;;;/q;10*+1/p-10/t10-,11-,12-,15-,16-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,46-,47-,48-,49-,50-,51+,52-;;;;;;;;;;/m0........../s1

Standard InChI Key:  RFFKXKLTVPYIIJ-XNHXHXJRSA-D

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: 2159.84

Molecular Weight (Monoisotopic): 2158.0176

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