ID: ALA4455231

Max Phase: Preclinical

Molecular Formula: C170H250N46O71S6

Molecular Weight: 4266.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)O)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C170H250N46O71S6/c1-12-71(5)129(209-151(267)99(53-128(249)250)200-164(280)131(74(8)220)208-118(230)59-178-136(252)84(29-34-112(172)224)186-157(273)107(67-292)206-162(278)110-27-20-40-215(110)168(284)100(43-78-22-15-14-16-23-78)201-140(256)87(32-37-119(231)232)188-154(270)103(62-219)202-153(269)102(61-218)185-116(228)56-177-135(251)82(171)63-288)163(279)207-108(68-293)159(275)210-130(72(6)13-2)169(285)216-41-21-28-111(216)160(276)190-86(31-36-114(174)226)141(257)211-132(75(9)221)165(281)198-90(44-79-54-176-83-25-18-17-24-81(79)83)144(260)191-89(42-70(3)4)143(259)204-106(66-291)158(274)193-93(47-122(237)238)138(254)179-57-115(227)183-94(48-123(239)240)145(261)194-96(50-125(243)244)147(263)195-97(51-126(245)246)148(264)205-105(65-290)156(272)189-85(30-35-113(173)225)139(255)192-92(46-121(235)236)137(253)180-58-117(229)184-101(60-217)152(268)196-95(49-124(241)242)146(262)187-88(33-38-120(233)234)142(258)212-133(76(10)222)166(282)199-98(52-127(247)248)149(265)203-104(64-289)155(271)182-73(7)167(283)214-39-19-26-109(214)161(277)197-91(45-80-55-175-69-181-80)150(266)213-134(77(11)223)170(286)287/h14-18,22-25,54-55,69-77,82,84-111,129-134,176,217-223,288-293H,12-13,19-21,26-53,56-68,171H2,1-11H3,(H2,172,224)(H2,173,225)(H2,174,226)(H,175,181)(H,177,251)(H,178,252)(H,179,254)(H,180,253)(H,182,271)(H,183,227)(H,184,229)(H,185,228)(H,186,273)(H,187,262)(H,188,270)(H,189,272)(H,190,276)(H,191,260)(H,192,255)(H,193,274)(H,194,261)(H,195,263)(H,196,268)(H,197,277)(H,198,281)(H,199,282)(H,200,280)(H,201,256)(H,202,269)(H,203,265)(H,204,259)(H,205,264)(H,206,278)(H,207,279)(H,208,230)(H,209,267)(H,210,275)(H,211,257)(H,212,258)(H,213,266)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,286,287)/t71-,72-,73-,74+,75+,76-,77+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,129-,130-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  NADMUDMPJSUSFJ-LEBUPHMNSA-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: 4266.52

Molecular Weight (Monoisotopic): 4263.5690

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.  (2017)  Inhibitory polypeptides specific to WNT inhibitors, 

Source

Source(1):

• Patent Bioactivity Data