NA

ID: ALA4776800

PubChem CID: 162642920

Max Phase: Preclinical

Molecular Formula: C52H72N2Na10O69S10

Molecular Weight: 2159.84

Molecule Type: Unknown

Names and Identifiers

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

Molfile:  

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108115  1  1
 16114  1  1
 70 32  1  0
105 94  1  6
102 45  1  0
 50 25  2  0
 90128  1  6
 43 20  1  0
 94 91  1  0
  8113  2  0
 83 38  1  0
100 28  2  0
129 98  1  0
110 69  1  1
 61 50  2  0
 67 36  1  1
 13124  1  0
105 16  1  0
116 89  1  6
124 30  1  6
 98 44  1  0
 98 39  2  0
 78  7  1  0
 32 41  1  6
  7 74  1  6
 71 84  1  0
 28 17  2  0
106 51  1  0
124 26  1  0
 58 15  1  1
103 94  2  0
 58108  1  0
 86 98  2  0
 76 59  1  0
 89104  1  0
 50 18  1  0
122 35  1  1
 94 63  2  0
 29132  2  0
 29133  1  0
 22134  1  0
 22135  2  0
 34136  1  6
117  5  1  0
  5137  1  0
 81138  1  0
 81139  2  0
 30  2  1  0
  2140  1  0
M  CHG  8  18  -1  44  -1  45  -1  49  -1  65  -1 120  -1 123  -1 133  -1
M  CHG  8 134  -1 138  -1 141   1 142   1 143   1 144   1 145   1 146   1
M  CHG  4 147   1 148   1 149   1 150   1
M  END

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

Calculated 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