ID: ALA4879223

Max Phase: Preclinical

Molecular Formula: C165H270N30O99

Molecular Weight: 4258.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@H]1NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C165H270N30O99/c1-52(2)27-68(150(264)194-25-15-18-74(194)144(259)182-63(17-13-14-24-166)137(252)191-97(53(3)207)146(261)172-33-93(224)171-34-94(225)180-73(40-200)152(266)267)185-142(257)69(36-196)186-145(260)75-19-16-26-195(75)151(265)72(39-199)189-143(258)71(38-198)188-147(262)98(54(4)208)192-138(253)65(21-23-90(169)221)181-141(256)70(37-197)187-148(263)99(55(5)209)193-140(255)67(29-96(227)228)184-139(254)66(183-136(251)64(20-22-89(168)220)179-92(223)32-167)28-91(222)170-35-95(226)190-149-102(175-59(9)212)116(239)130(88(278-149)49-273-156-124(247)119(242)106(229)56(6)277-156)287-154-104(177-61(11)214)117(240)129(83(46-206)281-154)289-159-127(250)133(290-161-135(123(246)110(233)81(44-204)280-161)292-155-105(178-62(12)215)118(241)128(82(45-205)282-155)288-158-126(249)121(244)113(236)87(286-158)51-276-165(163(270)271)31-77(217)101(174-58(8)211)132(294-165)108(231)79(219)42-202)114(237)85(285-159)48-274-160-134(122(245)109(232)80(43-203)279-160)291-153-103(176-60(10)213)115(238)111(234)84(283-153)47-272-157-125(248)120(243)112(235)86(284-157)50-275-164(162(268)269)30-76(216)100(173-57(7)210)131(293-164)107(230)78(218)41-201/h52-56,63-88,97-135,149,153-161,196-209,216-219,229-250H,13-51,166-167H2,1-12H3,(H2,168,220)(H2,169,221)(H,170,222)(H,171,224)(H,172,261)(H,173,210)(H,174,211)(H,175,212)(H,176,213)(H,177,214)(H,178,215)(H,179,223)(H,180,225)(H,181,256)(H,182,259)(H,183,251)(H,184,254)(H,185,257)(H,186,260)(H,187,263)(H,188,262)(H,189,258)(H,190,226)(H,191,252)(H,192,253)(H,193,255)(H,227,228)(H,266,267)(H,268,269)(H,270,271)/t53-,54-,55-,56-,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-,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+,149-,153+,154+,155+,156+,157-,158+,159+,160+,161-,164-,165-/m1/s1

Standard InChI Key:  AXKTYWNFGQFEDZ-AJZCHSMESA-N

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: 4258.09

Molecular Weight (Monoisotopic): 4255.7015

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. Prabhu SK, Li C, Zong G, Zhang R, Wang LX..  (2021)  Comparative studies on the substrate specificity and defucosylation activity of three α-l-fucosidases using synthetic fucosylated glycopeptides and glycoproteins as substrates.,  42  [PMID:34126284] [10.1016/j.bmc.2021.116243]

Source

Source(1):

• Scientific Literature