ID: ALA4786745

Max Phase: Preclinical

Molecular Formula: C112H153N5Na22O151S22

Molecular Weight: 4712.99

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]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]7O[C@H](C(=O)[O-])[C@@H](O[C@@H]8O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]9OC(C(=O)[O-])=C[C@H](O[C@@H]%10O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]%10O)[C@H]9O)[C@H]8NC(C)=O)[C@H](O[C@@H]8O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]8O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=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+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C112H175N5O151S22.22Na/c1-19-55(252-274(164,165)166)77(263-285(197,198)199)49(131)103(220-19)226-31-12-32(91(137)138)227-102(43(31)125)234-67-39(114-26(8)120)98(229-34(15-216-270(152,153)154)62(67)258-280(182,183)184)244-83-74(241-106-52(134)80(266-288(206,207)208)58(22(4)223-106)255-277(173,174)175)46(128)110(249-87(83)93(141)142)236-69-41(116-28(10)122)100(231-36(17-218-272(158,159)160)64(69)260-282(188,189)190)246-85-76(243-108-54(136)82(268-290(212,213)214)60(24(6)225-108)257-279(179,180)181)48(130)112(251-89(85)95(145)146)238-71-42(117-29(11)123)101(232-37(18-219-273(161,162)163)66(71)262-284(194,195)196)247-86-75(242-107-53(135)81(267-289(209,210)211)59(23(5)224-107)256-278(176,177)178)47(129)111(250-90(86)96(147)148)237-70-40(115-27(9)121)99(230-35(16-217-271(155,156)157)65(70)261-283(191,192)193)245-84-73(240-105-51(133)79(265-287(203,204)205)57(21(3)222-105)254-276(170,171)172)45(127)109(248-88(84)94(143)144)235-68-38(113-25(7)119)97(228-33(14-215-269(149,150)151)63(68)259-281(185,186)187)239-72(44(126)92(139)140)61(30(124)13-118)233-104-50(132)78(264-286(200,201)202)56(20(2)221-104)253-275(167,168)169;;;;;;;;;;;;;;;;;;;;;;/h12,19-24,30-31,33-90,97-112,118,124-136H,13-18H2,1-11H3,(H,113,119)(H,114,120)(H,115,121)(H,116,122)(H,117,123)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)(H,164,165,166)(H,167,168,169)(H,170,171,172)(H,173,174,175)(H,176,177,178)(H,179,180,181)(H,182,183,184)(H,185,186,187)(H,188,189,190)(H,191,192,193)(H,194,195,196)(H,197,198,199)(H,200,201,202)(H,203,204,205)(H,206,207,208)(H,209,210,211)(H,212,213,214);;;;;;;;;;;;;;;;;;;;;;/q;22*+1/p-22/t19-,20-,21-,22-,23-,24-,30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110+,111+,112+;;;;;;;;;;;;;;;;;;;;;;/m0....................../s1

Standard InChI Key:  TXWVQMDZMVIHLG-QXKXHTKISA-A

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: 4712.99

Molecular Weight (Monoisotopic): 4709.0024

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