NA

ID: ALA3341853

Chembl Id: CHEMBL3341853

PubChem CID: 118716090

Max Phase: Preclinical

Molecular Formula: C179H282N44O57

Molecular Weight: 3962.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C179H282N44O57/c1-22-90(13)144(218-165(269)113(70-87(7)8)208-169(273)122(82-225)216-160(264)116(73-96-78-190-84-193-96)214-172(276)145(91(14)23-2)219-166(270)114(71-88(9)10)209-170(274)123(83-226)217-173(277)146(92(15)227)220-167(271)115(72-94-30-33-97(229)34-31-94)210-164(268)120(77-134(188)237)213-161(265)117(74-131(185)234)194-93(16)228)171(275)205-110(44-54-141(248)249)155(259)201-109(43-53-140(246)247)158(262)215-121(81-224)168(272)204-105(39-49-130(184)233)156(260)212-119(76-133(187)236)162(266)202-104(38-48-129(183)232)152(256)197-102(36-46-127(181)230)150(254)199-106(40-50-137(240)241)153(257)196-101(29-24-26-65-180)149(253)211-118(75-132(186)235)163(267)203-107(41-51-138(242)243)154(258)198-103(37-47-128(182)231)151(255)200-108(42-52-139(244)245)157(261)207-112(69-86(5)6)159(263)206-111(68-85(3)4)148(252)192-67-59-135(238)195-100(147(189)251)28-25-27-66-191-136(239)80-223-79-95(221-222-223)32-55-142(250)280-126-58-60-176(19)124(175(126,17)18)57-61-178(21)125(176)45-35-99-143-98(89(11)12)56-62-179(143,174(278)279)64-63-177(99,178)20/h30-31,33-34,78-79,84-88,90-92,98-126,143-146,224-227,229H,11,22-29,32,35-77,80-83,180H2,1-10,12-21H3,(H2,181,230)(H2,182,231)(H2,183,232)(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,251)(H,190,193)(H,191,239)(H,192,252)(H,194,228)(H,195,238)(H,196,257)(H,197,256)(H,198,258)(H,199,254)(H,200,255)(H,201,259)(H,202,266)(H,203,267)(H,204,272)(H,205,275)(H,206,263)(H,207,261)(H,208,273)(H,209,274)(H,210,268)(H,211,253)(H,212,260)(H,213,265)(H,214,276)(H,215,262)(H,216,264)(H,217,277)(H,218,269)(H,219,270)(H,220,271)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,278,279)/t90-,91-,92+,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-,143+,144-,145-,146-,176-,177+,178+,179-/m0/s1

Standard InChI Key:  PNZWTFKZPLGGHC-ZPDGMRAJSA-N

Alternative Forms

1. Parent:

   

   ALA3341853

   ---

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: 3962.48

Molecular Weight (Monoisotopic): 3960.0520

AlogP: ┄

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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. Wang C, Lu L, Na H, Li X, Wang Q, Jiang X, Xu X, Yu F, Zhang T, Li J, Zhang Z, Zheng B, Liang G, Cai L, Jiang S, Liu K..  (2014)  Conjugation of a nonspecific antiviral sapogenin with a specific HIV fusion inhibitor: a promising strategy for discovering new antiviral therapeutics.,  57  (17): [PMID:25156906] [10.1021/jm500763m]

Source

Source(1):

• Scientific Literature