ID: ALA4785820

Max Phase: Preclinical

Molecular Formula: C132H180N6Na26O178S26

Molecular Weight: 5558.71

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]%11OC(C(=O)[O-])=C[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+]

Standard InChI:  InChI=1S/C132H206N6O178S26.26Na/c1-22-64(297-323(193,194)195)90(310-336(232,233)234)57(154)121(259-22)266-36-14-37(107(161)162)267-120(50(36)147)275-78-45(134-30(9)141)115(269-39(17-254-318(178,179)180)72(78)304-330(214,215)216)287-97-86(283-124-60(157)93(313-339(241,242)243)67(25(4)262-124)300-326(202,203)204)53(150)129(293-102(97)109(165)166)277-80-47(136-32(11)143)117(271-41(19-256-320(184,185)186)74(80)306-332(220,221)222)289-99-88(285-126-62(159)95(315-341(247,248)249)69(27(6)264-126)302-328(208,209)210)55(152)131(295-104(99)111(169)170)279-82-49(138-34(13)145)119(273-43(21-258-322(190,191)192)76(82)308-334(226,227)228)291-101-89(286-127-63(160)96(316-342(250,251)252)70(28(7)265-127)303-329(211,212)213)56(153)132(296-106(101)113(173)174)280-83-48(137-33(12)144)118(272-42(20-257-321(187,188)189)77(83)309-335(229,230)231)290-100-87(284-125-61(158)94(314-340(244,245)246)68(26(5)263-125)301-327(205,206)207)54(151)130(294-105(100)112(171)172)278-81-46(135-31(10)142)116(270-40(18-255-319(181,182)183)75(81)307-333(223,224)225)288-98-85(282-123-59(156)92(312-338(238,239)240)66(24(3)261-123)299-325(199,200)201)52(149)128(292-103(98)110(167)168)276-79-44(133-29(8)140)114(268-38(16-253-317(175,176)177)73(79)305-331(217,218)219)281-84(51(148)108(163)164)71(35(146)15-139)274-122-58(155)91(311-337(235,236)237)65(23(2)260-122)298-324(196,197)198;;;;;;;;;;;;;;;;;;;;;;;;;;/h14,22-28,35-36,38-106,114-132,139,146-160H,15-21H2,1-13H3,(H,133,140)(H,134,141)(H,135,142)(H,136,143)(H,137,144)(H,138,145)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176,177)(H,178,179,180)(H,181,182,183)(H,184,185,186)(H,187,188,189)(H,190,191,192)(H,193,194,195)(H,196,197,198)(H,199,200,201)(H,202,203,204)(H,205,206,207)(H,208,209,210)(H,211,212,213)(H,214,215,216)(H,217,218,219)(H,220,221,222)(H,223,224,225)(H,226,227,228)(H,229,230,231)(H,232,233,234)(H,235,236,237)(H,238,239,240)(H,241,242,243)(H,244,245,246)(H,247,248,249)(H,250,251,252);;;;;;;;;;;;;;;;;;;;;;;;;;/q;26*+1/p-26/t22-,23-,24-,25-,26-,27-,28-,35-,36-,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-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129+,130+,131+,132+;;;;;;;;;;;;;;;;;;;;;;;;;;/m0........................../s1

Standard InChI Key:  QAVVQGOYAZZIBF-IZFXFIIESA-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: 5558.71

Molecular Weight (Monoisotopic): 5553.9990

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