ID: ALA4454401

Max Phase: Preclinical

Molecular Formula: C186H275N47O62S8

Molecular Weight: 4418.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C186H275N47O62S8/c1-13-92(8)147(228-170(279)111(64-91(6)7)218-177(286)132-39-27-57-231(132)182(291)123(68-97-34-21-16-22-35-97)221-175(284)128(85-299)223-156(265)107(52-60-302-11)205-153(262)102(36-23-24-54-187)201-168(277)122(76-146(256)257)219-178(287)133-40-28-58-232(133)183(292)129(86-300)226-157(266)108(53-61-303-12)206-161(270)113(65-95-30-17-14-18-31-95)209-155(264)106(48-51-141(246)247)204-165(274)116(70-135(189)238)212-159(268)110(63-90(4)5)217-176(285)131-38-26-56-230(131)181(290)101(188)82-296)180(289)220-114(66-96-32-19-15-20-33-96)162(271)208-109(62-89(2)3)160(269)224-127(84-298)174(283)214-119(73-143(250)251)151(260)195-78-137(240)199-104(46-49-139(242)243)154(263)211-117(71-136(190)239)166(275)215-121(75-145(254)255)169(278)225-126(83-297)173(282)210-115(69-99-77-193-88-197-99)164(273)213-118(72-142(248)249)150(259)196-79-138(241)200-124(80-234)171(280)216-120(74-144(252)253)167(276)203-105(47-50-140(244)245)152(261)198-93(9)149(258)207-112(67-98-42-44-100(237)45-43-98)163(272)227-130(87-301)184(293)233-59-29-41-134(233)179(288)222-125(81-235)172(281)202-103(37-25-55-194-186(191)192)158(267)229-148(94(10)236)185(294)295/h14-22,30-35,42-45,77,88-94,101-134,147-148,234-237,296-301H,13,23-29,36-41,46-76,78-87,187-188H2,1-12H3,(H2,189,238)(H2,190,239)(H,193,197)(H,195,260)(H,196,259)(H,198,261)(H,199,240)(H,200,241)(H,201,277)(H,202,281)(H,203,276)(H,204,274)(H,205,262)(H,206,270)(H,207,258)(H,208,271)(H,209,264)(H,210,282)(H,211,263)(H,212,268)(H,213,273)(H,214,283)(H,215,275)(H,216,280)(H,217,285)(H,218,286)(H,219,287)(H,220,289)(H,221,284)(H,222,288)(H,223,265)(H,224,269)(H,225,278)(H,226,266)(H,227,272)(H,228,279)(H,229,267)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,294,295)(H4,191,192,194)/t92-,93-,94+,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-,130-,131-,132-,133-,134-,147-,148-/m0/s1

Standard InChI Key:  JRCDUYAOPBTIOT-MDVIZPJNSA-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: 4418.05

Molecular Weight (Monoisotopic): 4414.7576

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