NA

ID: ALA3341854

Chembl Id: CHEMBL3341854

PubChem CID: 118716091

Max Phase: Preclinical

Molecular Formula: C182H286N44O57

Molecular Weight: 4002.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(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](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)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)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C182H286N44O57/c1-23-70-282-177(281)182-64-58-101(92(12)13)146(182)102-37-47-128-179(20)62-60-129(178(18,19)127(179)59-63-181(128,22)180(102,21)65-66-182)283-145(253)57-34-98-82-226(225-224-98)83-139(242)194-68-29-27-30-103(150(192)254)198-138(241)61-69-195-151(255)114(71-88(4)5)209-162(266)115(72-89(6)7)210-160(264)111(44-54-142(247)248)203-154(258)106(39-49-131(185)234)201-157(261)110(43-53-141(245)246)206-166(270)121(78-135(189)238)214-152(256)104(31-26-28-67-183)199-156(260)109(42-52-140(243)244)202-153(257)105(38-48-130(184)233)200-155(259)107(40-50-132(186)235)205-165(269)122(79-136(190)239)215-159(263)108(41-51-133(187)236)207-171(275)124(84-227)218-161(265)112(45-55-143(249)250)204-158(262)113(46-56-144(251)252)208-174(278)147(93(14)24-2)221-168(272)116(73-90(8)9)211-172(276)125(85-228)219-163(267)119(76-99-81-193-87-196-99)217-175(279)148(94(15)25-3)222-169(273)117(74-91(10)11)212-173(277)126(86-229)220-176(280)149(95(16)230)223-170(274)118(75-97-32-35-100(232)36-33-97)213-167(271)123(80-137(191)240)216-164(268)120(77-134(188)237)197-96(17)231/h23,32-33,35-36,81-82,87-91,93-95,101-129,146-149,227-230,232H,1,12,24-31,34,37-80,83-86,183H2,2-11,13-22H3,(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,238)(H2,190,239)(H2,191,240)(H2,192,254)(H,193,196)(H,194,242)(H,195,255)(H,197,231)(H,198,241)(H,199,260)(H,200,259)(H,201,261)(H,202,257)(H,203,258)(H,204,262)(H,205,269)(H,206,270)(H,207,275)(H,208,278)(H,209,266)(H,210,264)(H,211,276)(H,212,277)(H,213,271)(H,214,256)(H,215,263)(H,216,268)(H,217,279)(H,218,265)(H,219,267)(H,220,280)(H,221,272)(H,222,273)(H,223,274)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t93-,94-,95+,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-,146+,147-,148-,149-,179-,180+,181+,182-/m0/s1

Standard InChI Key:  PVHRDHQISONLPC-WHKHFNMHSA-N

Alternative Forms

1. Parent:

   

   ALA3341854

   ---

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: 4002.54

Molecular Weight (Monoisotopic): 4000.0833

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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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