ID: ALA3341860

Max Phase: Preclinical

Molecular Formula: C149H238N44O53

Molecular Weight: 3493.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cn(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](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)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)nn1

Standard InChI:  InChI=1S/C149H238N44O53/c1-16-23-78-63-193(192-191-78)64-114(209)161-50-22-20-24-81(123(159)220)165-113(208)48-51-162-124(221)92(52-69(4)5)176-135(232)93(53-70(6)7)177-133(230)89(36-45-117(214)215)170-127(224)84(31-40-106(152)201)168-130(227)88(35-44-116(212)213)173-139(236)99(59-110(156)205)181-125(222)82(25-19-21-49-150)166-129(226)87(34-43-115(210)211)169-126(223)83(30-39-105(151)200)167-128(225)85(32-41-107(153)202)172-138(235)100(60-111(157)206)182-132(229)86(33-42-108(154)203)174-144(241)102(65-194)185-134(231)90(37-46-118(216)217)171-131(228)91(38-47-119(218)219)175-147(244)120(73(12)17-2)188-141(238)94(54-71(8)9)178-145(242)103(66-195)186-136(233)97(57-79-62-160-68-163-79)184-148(245)121(74(13)18-3)189-142(239)95(55-72(10)11)179-146(243)104(67-196)187-149(246)122(75(14)197)190-143(240)96(56-77-26-28-80(199)29-27-77)180-140(237)101(61-112(158)207)183-137(234)98(58-109(155)204)164-76(15)198/h26-29,62-63,68-75,81-104,120-122,194-197,199H,16-25,30-61,64-67,150H2,1-15H3,(H2,151,200)(H2,152,201)(H2,153,202)(H2,154,203)(H2,155,204)(H2,156,205)(H2,157,206)(H2,158,207)(H2,159,220)(H,160,163)(H,161,209)(H,162,221)(H,164,198)(H,165,208)(H,166,226)(H,167,225)(H,168,227)(H,169,223)(H,170,224)(H,171,228)(H,172,235)(H,173,236)(H,174,241)(H,175,244)(H,176,232)(H,177,230)(H,178,242)(H,179,243)(H,180,237)(H,181,222)(H,182,229)(H,183,234)(H,184,245)(H,185,231)(H,186,233)(H,187,246)(H,188,238)(H,189,239)(H,190,240)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,120-,121-,122-/m0/s1

Standard InChI Key:  YTMZDNHBURHJJB-YEHZGYBGSA-N

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

Properties

Molecular Weight: 3493.80

Molecular Weight (Monoisotopic): 3491.7281

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. 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