ID: ALA4794698

Max Phase: Preclinical

Molecular Formula: C172H238N8Na30O232S34

Molecular Weight: 7250.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]3O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]5O)[C@@H](O)[C@H](O[C@@H]5[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]7O)[C@@H](O)[C@H](O[C@@H]7[C@@H](NC(C)=O)[C@H](O[C@H]8[C@H](O[C@@H]9O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]9O)[C@@H](O)[C@H](O[C@@H]9[C@@H](NC(C)=O)[C@H](O[C@@H]([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](O)CO)[C@H](O)C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@@H]9OS(=O)(=O)[O-])O[C@@H]8C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])O[C@@H]6C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])O[C@@H]4C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=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]7OC(C(=O)O)=C[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+].[Na+]

Standard InChI:  InChI=1S/C172H268N8O232S34.30Na/c1-28-82(387-421(251,252)253)116(404-438(302,303)304)73(200)157(337-28)346-46-18-47(139(209)210)347-156(64(46)191)357-100-57(174-38(11)183)149(349-49(21-330-414(230,231)232)92(100)396-430(278,279)280)373-125-110(367-160-76(203)119(407-441(311,312)313)85(31(4)340-160)390-424(260,261)262)67(194)167(381-132(125)141(213)214)359-102-59(176-40(13)185)151(351-51(23-332-416(236,237)238)94(102)398-432(284,285)286)375-127-112(369-162-78(205)121(409-443(317,318)319)87(33(6)342-162)392-426(266,267)268)69(196)169(383-134(127)143(217)218)361-104-61(178-42(15)187)153(353-53(25-334-418(242,243)244)96(104)400-434(290,291)292)377-129-114(371-164-80(207)123(411-445(323,324)325)89(35(8)344-164)394-428(272,273)274)71(198)171(385-136(129)145(221)222)363-106-63(180-44(17)189)155(355-55(27-336-420(248,249)250)98(106)402-436(296,297)298)379-131-115(372-165-81(208)124(412-446(326,327)328)90(36(9)345-165)395-429(275,276)277)72(199)172(386-138(131)147(225)226)364-107-62(179-43(16)188)154(354-54(26-335-419(245,246)247)99(107)403-437(299,300)301)378-130-113(370-163-79(206)122(410-444(320,321)322)88(34(7)343-163)393-427(269,270)271)70(197)170(384-137(130)146(223)224)362-105-60(177-41(14)186)152(352-52(24-333-417(239,240)241)97(105)401-435(293,294)295)376-128-111(368-161-77(204)120(408-442(314,315)316)86(32(5)341-161)391-425(263,264)265)68(195)168(382-135(128)144(219)220)360-103-58(175-39(12)184)150(350-50(22-331-415(233,234)235)95(103)399-433(287,288)289)374-126-109(366-159-75(202)118(406-440(308,309)310)84(30(3)339-159)389-423(257,258)259)66(193)166(380-133(126)142(215)216)358-101-56(173-37(10)182)148(348-48(20-329-413(227,228)229)93(101)397-431(281,282)283)365-108(65(192)140(211)212)91(45(190)19-181)356-158-74(201)117(405-439(305,306)307)83(29(2)338-158)388-422(254,255)256;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h18,28-36,45-46,48-138,148-172,181,190-208H,19-27H2,1-17H3,(H,173,182)(H,174,183)(H,175,184)(H,176,185)(H,177,186)(H,178,187)(H,179,188)(H,180,189)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228,229)(H,230,231,232)(H,233,234,235)(H,236,237,238)(H,239,240,241)(H,242,243,244)(H,245,246,247)(H,248,249,250)(H,251,252,253)(H,254,255,256)(H,257,258,259)(H,260,261,262)(H,263,264,265)(H,266,267,268)(H,269,270,271)(H,272,273,274)(H,275,276,277)(H,278,279,280)(H,281,282,283)(H,284,285,286)(H,287,288,289)(H,290,291,292)(H,293,294,295)(H,296,297,298)(H,299,300,301)(H,302,303,304)(H,305,306,307)(H,308,309,310)(H,311,312,313)(H,314,315,316)(H,317,318,319)(H,320,321,322)(H,323,324,325)(H,326,327,328);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;30*+1/p-30/t28-,29-,30-,31-,32-,33-,34-,35-,36-,45-,46-,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-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166+,167+,168+,169+,170+,171+,172+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0............................../s1

Standard InChI Key:  NUSUYLIAIPJPLZ-LNFAGHPLSA-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: 7250.14

Molecular Weight (Monoisotopic): 7243.9923

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