ID: ALA4789390

Max Phase: Preclinical

Molecular Formula: C152H208N7Na29O205S30

Molecular Weight: 6404.42

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]9O[C@H](C(=O)[O-])[C@@H](O[C@@H]%10O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%11O[C@H](C(=O)[O-])[C@@H](O[C@@H]%12O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%13OC(C(=O)O)=C[C@H](O[C@@H]%14O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]%14O)[C@H]%13O)[C@H]%12NC(C)=O)[C@H](O[C@@H]%12O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]%12O)[C@H]%11O)[C@H]%10NC(C)=O)[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+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C152H237N7O205S30.29Na/c1-25-73(342-372(222,223)224)103(357-387(267,268)269)65(177)139(298-25)306-41-16-42(123(185)186)307-138(57(41)169)316-89-51(154-34(10)162)132(309-44(19-292-366(204,205)206)82(89)350-380(246,247)248)330-111-98(325-142-68(180)106(360-390(276,277)278)76(28(4)301-142)345-375(231,232)233)60(172)148(337-117(111)125(189)190)318-91-53(156-36(12)164)134(311-46(21-294-368(210,211)212)84(91)352-382(252,253)254)332-113-100(327-144-70(182)108(362-392(282,283)284)78(30(6)303-144)347-377(237,238)239)62(174)150(339-119(113)127(193)194)320-93-55(158-38(14)166)136(313-48(23-296-370(216,217)218)86(93)354-384(258,259)260)334-115-102(329-146-72(184)110(364-394(288,289)290)80(32(8)305-146)349-379(243,244)245)64(176)152(341-121(115)129(197)198)322-95-56(159-39(15)167)137(314-49(24-297-371(219,220)221)88(95)356-386(264,265)266)335-116-101(328-145-71(183)109(363-393(285,286)287)79(31(7)304-145)348-378(240,241)242)63(175)151(340-122(116)130(199)200)321-94-54(157-37(13)165)135(312-47(22-295-369(213,214)215)87(94)355-385(261,262)263)333-114-99(326-143-69(181)107(361-391(279,280)281)77(29(5)302-143)346-376(234,235)236)61(173)149(338-120(114)128(195)196)319-92-52(155-35(11)163)133(310-45(20-293-367(207,208)209)85(92)353-383(255,256)257)331-112-97(324-141-67(179)105(359-389(273,274)275)75(27(3)300-141)344-374(228,229)230)59(171)147(336-118(112)126(191)192)317-90-50(153-33(9)161)131(308-43(18-291-365(201,202)203)83(90)351-381(249,250)251)323-96(58(170)124(187)188)81(40(168)17-160)315-140-66(178)104(358-388(270,271)272)74(26(2)299-140)343-373(225,226)227;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h16,25-32,40-41,43-122,131-152,160,168-184H,17-24H2,1-15H3,(H,153,161)(H,154,162)(H,155,163)(H,156,164)(H,157,165)(H,158,166)(H,159,167)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202,203)(H,204,205,206)(H,207,208,209)(H,210,211,212)(H,213,214,215)(H,216,217,218)(H,219,220,221)(H,222,223,224)(H,225,226,227)(H,228,229,230)(H,231,232,233)(H,234,235,236)(H,237,238,239)(H,240,241,242)(H,243,244,245)(H,246,247,248)(H,249,250,251)(H,252,253,254)(H,255,256,257)(H,258,259,260)(H,261,262,263)(H,264,265,266)(H,267,268,269)(H,270,271,272)(H,273,274,275)(H,276,277,278)(H,279,280,281)(H,282,283,284)(H,285,286,287)(H,288,289,290);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;29*+1/p-29/t25-,26-,27-,28-,29-,30-,31-,32-,40-,41-,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+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147+,148+,149+,150+,151+,152+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0............................./s1

Standard InChI Key:  OATDPKXXSJLAHJ-YPEAGMRFSA-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: 6404.42

Molecular Weight (Monoisotopic): 6398.9957

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