NA

ID: ALA3408357

Chembl Id: CHEMBL3408357

Max Phase: Preclinical

Molecular Formula: C243H362N56O89S

Molecular Weight: 5523.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C243H362N56O89S/c1-20-118(15)190(293-228(365)154(83-116(11)12)278-233(370)168(104-302)291-223(360)160(90-128-100-254-111-258-128)287-236(373)191(119(16)21-2)294-229(366)155(84-117(13)14)279-234(371)169(105-303)292-237(374)192(121(18)306)295-230(367)156(85-124-45-47-130(308)48-46-124)273-203(340)134(246)110-389-174-95-182(318)299(238(174)375)72-73-380-75-76-381-77-78-382-108-129-101-298(297-296-129)71-74-383-240-199(338)197(336)200(172(107-305)385-240)387-241-198(337)196(335)195(334)173(386-241)109-384-243(242(378)379)96-170(309)193(260-122(19)307)201(388-243)194(333)171(310)106-304)235(372)272-149(58-68-188(329)330)211(348)267-148(57-67-187(327)328)215(352)290-167(103-301)231(368)271-143(52-62-178(250)314)212(349)284-162(92-180(252)316)224(361)268-142(51-61-177(249)313)208(345)263-140(49-59-175(247)311)206(343)265-144(53-63-183(319)320)209(346)261-138(43-31-33-69-244)205(342)283-161(91-179(251)315)225(362)270-145(54-64-184(321)322)210(347)264-141(50-60-176(248)312)207(344)266-146(55-65-185(323)324)213(350)274-151(80-113(5)6)218(355)276-150(79-112(3)4)217(354)269-147(56-66-186(325)326)214(351)275-152(81-114(7)8)220(357)286-164(94-189(331)332)227(364)262-139(44-32-34-70-245)204(341)280-157(87-125-97-255-135-40-28-25-37-131(125)135)216(353)259-120(17)202(339)289-166(102-300)232(369)277-153(82-115(9)10)219(356)281-158(88-126-98-256-136-41-29-26-38-132(126)136)221(358)285-163(93-181(253)317)226(363)282-159(89-127-99-257-137-42-30-27-39-133(127)137)222(359)288-165(239(376)377)86-123-35-23-22-24-36-123/h22-30,35-42,45-48,97-101,111-121,134,138-174,190-201,240-241,255-257,300-306,308-310,333-338H,20-21,31-34,43-44,49-96,102-110,244-246H2,1-19H3,(H2,247,311)(H2,248,312)(H2,249,313)(H2,250,314)(H2,251,315)(H2,252,316)(H2,253,317)(H,254,258)(H,259,353)(H,260,307)(H,261,346)(H,262,364)(H,263,345)(H,264,347)(H,265,343)(H,266,344)(H,267,348)(H,268,361)(H,269,354)(H,270,362)(H,271,368)(H,272,372)(H,273,340)(H,274,350)(H,275,351)(H,276,355)(H,277,369)(H,278,370)(H,279,371)(H,280,341)(H,281,356)(H,282,363)(H,283,342)(H,284,349)(H,285,358)(H,286,357)(H,287,373)(H,288,359)(H,289,339)(H,290,352)(H,291,360)(H,292,374)(H,293,365)(H,294,366)(H,295,367)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,376,377)(H,378,379)/t118-,119-,120-,121+,134+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,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+,173+,174?,190-,191-,192-,193+,194+,195+,196-,197+,198+,199+,200+,201+,240+,241-,243+/m0/s1

Standard InChI Key:  FBUKVNQVPHJSFT-NFJOXYOJSA-N

Alternative Forms

1. Parent:

   

   ALA3408357

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 5523.94

Molecular Weight (Monoisotopic): 5520.5243

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. Cheng S, Chang X, Wang Y, Gao GF, Shao Y, Ma L, Li X..  (2015)  Glycosylated enfuvirtide: a long-lasting glycopeptide with potent anti-HIV activity.,  58  (3): [PMID:25594223] [10.1021/jm5016582]

Source

Source(1):

• Scientific Literature