ID: ALA4796949

Max Phase: Preclinical

Molecular Formula: C192H262N9Na37O259S38

Molecular Weight: 8095.85

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]%13O[C@H](C(=O)[O-])[C@@H](O[C@@H]%14O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%15O[C@H](C(=O)[O-])[C@@H](O[C@@H]%16O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]%17OC(C(=O)O)=C[C@H](O[C@@H]%18O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]%18O)[C@H]%17O)[C@H]%16NC(C)=O)[C@H](O[C@@H]%16O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]%16O)[C@H]%15O)[C@H]%14NC(C)=O)[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+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C192H299N9O259S38.37Na/c1-31-91(432-470(280,281)282)129(451-489(337,338)339)81(223)175(376-31)386-51-20-52(155(233)234)387-174(71(51)213)398-111-63(194-42(12)204)166(389-54(23-368-462(256,257)258)102(111)442-480(310,311)312)416-139-122(409-178-84(226)132(454-492(346,347)348)94(34(4)379-178)435-473(289,290)291)74(216)186(425-147(139)157(237)238)400-113-65(196-44(14)206)168(391-56(25-370-464(262,263)264)104(113)444-482(316,317)318)418-141-124(411-180-86(228)134(456-494(352,353)354)96(36(6)381-180)437-475(295,296)297)76(218)188(427-149(141)159(241)242)402-115-67(198-46(16)208)170(393-58(27-372-466(268,269)270)106(115)446-484(322,323)324)420-143-126(413-182-88(230)136(458-496(358,359)360)98(38(8)383-182)439-477(301,302)303)78(220)190(429-151(143)161(245)246)404-117-69(200-48(18)210)172(395-60(29-374-468(274,275)276)108(117)448-486(328,329)330)422-145-128(415-184-90(232)138(460-498(364,365)366)100(40(10)385-184)441-479(307,308)309)80(222)192(431-153(145)163(249)250)406-119-70(201-49(19)211)173(396-61(30-375-469(277,278)279)110(119)450-488(334,335)336)423-146-127(414-183-89(231)137(459-497(361,362)363)99(39(9)384-183)440-478(304,305)306)79(221)191(430-154(146)164(251)252)405-118-68(199-47(17)209)171(394-59(28-373-467(271,272)273)109(118)449-487(331,332)333)421-144-125(412-181-87(229)135(457-495(355,356)357)97(37(7)382-181)438-476(298,299)300)77(219)189(428-152(144)162(247)248)403-116-66(197-45(15)207)169(392-57(26-371-465(265,266)267)107(116)447-485(325,326)327)419-142-123(410-179-85(227)133(455-493(349,350)351)95(35(5)380-179)436-474(292,293)294)75(217)187(426-150(142)160(243)244)401-114-64(195-43(13)205)167(390-55(24-369-463(259,260)261)105(114)445-483(319,320)321)417-140-121(408-177-83(225)131(453-491(343,344)345)93(33(3)378-177)434-472(286,287)288)73(215)185(424-148(140)158(239)240)399-112-62(193-41(11)203)165(388-53(22-367-461(253,254)255)103(112)443-481(313,314)315)407-120(72(214)156(235)236)101(50(212)21-202)397-176-82(224)130(452-490(340,341)342)92(32(2)377-176)433-471(283,284)285;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h20,31-40,50-51,53-154,165-192,202,212-232H,21-30H2,1-19H3,(H,193,203)(H,194,204)(H,195,205)(H,196,206)(H,197,207)(H,198,208)(H,199,209)(H,200,210)(H,201,211)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254,255)(H,256,257,258)(H,259,260,261)(H,262,263,264)(H,265,266,267)(H,268,269,270)(H,271,272,273)(H,274,275,276)(H,277,278,279)(H,280,281,282)(H,283,284,285)(H,286,287,288)(H,289,290,291)(H,292,293,294)(H,295,296,297)(H,298,299,300)(H,301,302,303)(H,304,305,306)(H,307,308,309)(H,310,311,312)(H,313,314,315)(H,316,317,318)(H,319,320,321)(H,322,323,324)(H,325,326,327)(H,328,329,330)(H,331,332,333)(H,334,335,336)(H,337,338,339)(H,340,341,342)(H,343,344,345)(H,346,347,348)(H,349,350,351)(H,352,353,354)(H,355,356,357)(H,358,359,360)(H,361,362,363)(H,364,365,366);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;37*+1/p-37/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,50-,51-,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-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185+,186+,187+,188+,189+,190+,191+,192+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0...................................../s1

Standard InChI Key:  DOOYVVYEJQFZSU-CALDQEJYSA-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: 8095.85

Molecular Weight (Monoisotopic): 8088.9889

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