ID: ALA4457530

Max Phase: Preclinical

Molecular Formula: C194H276N54O63S7

Molecular Weight: 4597.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](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](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C194H276N54O63S7/c1-92(2)63-117(227-176(294)124(71-143(199)257)216-146(260)80-212-161(279)133(86-313)240-166(284)113(48-52-142(198)256)224-171(289)119(65-97-25-12-9-13-26-97)228-173(291)120(66-98-35-41-103(252)42-36-98)229-181(299)132(84-250)239-157(275)94(5)214-185(303)138-32-20-59-246(138)189(307)107(196)85-312)169(287)232-125(72-144(200)258)177(295)231-123(70-102-78-205-91-213-102)175(293)242-135(88-315)183(301)238-130(68-100-39-45-105(254)46-40-100)190(308)247-60-21-33-139(247)186(304)226-116(55-62-318-7)167(285)222-115(50-54-150(265)266)165(283)230-122(69-101-77-208-108-28-15-14-27-106(101)108)174(292)220-110(30-18-57-206-193(201)202)162(280)241-134(87-314)182(300)233-126(73-151(267)268)159(277)210-79-145(259)215-118(64-96-23-10-8-11-24-96)170(288)223-112(47-51-141(197)255)164(282)234-129(76-154(273)274)179(297)243-136(89-316)184(302)244-155(93(3)4)188(306)237-127(74-152(269)270)160(278)211-81-147(261)217-131(83-249)180(298)235-128(75-153(271)272)178(296)225-114(49-53-149(263)264)163(281)219-109(29-16-17-56-195)158(276)209-82-148(262)218-137(90-317)191(309)248-61-22-34-140(248)187(305)236-121(67-99-37-43-104(253)44-38-99)172(290)221-111(31-19-58-207-194(203)204)168(286)245-156(95(6)251)192(310)311/h8-15,23-28,35-46,77-78,91-95,107,109-140,155-156,208,249-254,312-317H,16-22,29-34,47-76,79-90,195-196H2,1-7H3,(H2,197,255)(H2,198,256)(H2,199,257)(H2,200,258)(H,205,213)(H,209,276)(H,210,277)(H,211,278)(H,212,279)(H,214,303)(H,215,259)(H,216,260)(H,217,261)(H,218,262)(H,219,281)(H,220,292)(H,221,290)(H,222,285)(H,223,288)(H,224,289)(H,225,296)(H,226,304)(H,227,294)(H,228,291)(H,229,299)(H,230,283)(H,231,295)(H,232,287)(H,233,300)(H,234,282)(H,235,298)(H,236,305)(H,237,306)(H,238,301)(H,239,275)(H,240,284)(H,241,280)(H,242,293)(H,243,297)(H,244,302)(H,245,286)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,310,311)(H4,201,202,206)(H4,203,204,207)/t94-,95+,107-,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-,135-,136-,137-,138-,139-,140-,155-,156-/m0/s1

Standard InChI Key:  BCPXHAXUZYNYII-SRFFBIKWSA-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: 4597.13

Molecular Weight (Monoisotopic): 4593.8098

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