ID: ALA4562067

Max Phase: Preclinical

Molecular Formula: C199H275N53O66S6

Molecular Weight: 4658.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](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](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](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](CC(=O)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](Cc1ccc(O)cc1)C(=O)N[C@H](C(=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)C(C)C

Standard InChI:  InChI=1S/C199H275N53O66S6/c1-9-94(6)159(248-182(302)125(71-145(203)262)219-148(265)81-215-164(284)135(86-320)241-169(289)115(51-55-144(202)261)224-172(292)119(64-98-25-14-11-15-26-98)228-174(294)120(65-99-34-42-105(256)43-35-99)229-184(304)134(84-254)240-161(281)95(7)217-188(308)140-31-20-60-250(140)194(314)110(200)85-319)193(313)238-126(72-146(204)263)177(297)231-124(70-104-79-209-91-216-104)176(296)243-138(89-323)187(307)239-132(68-102-40-48-108(259)49-41-102)195(315)251-61-22-33-142(251)190(310)247-158(93(4)5)191(311)226-117(53-57-151(269)270)168(288)230-123(69-103-78-212-111-28-17-16-27-109(103)111)175(295)221-112(29-18-58-210-198(205)206)165(285)242-136(87-321)185(305)233-128(74-153(273)274)163(283)213-80-147(264)218-118(63-97-23-12-10-13-24-97)171(291)223-114(50-54-143(201)260)166(286)234-131(77-156(279)280)180(300)244-137(88-322)186(306)236-130(76-155(277)278)179(299)232-127(73-152(271)272)162(282)214-82-149(266)220-133(83-253)183(303)235-129(75-154(275)276)178(298)225-116(52-56-150(267)268)167(287)227-122(67-101-38-46-107(258)47-39-101)181(301)246-157(92(2)3)192(312)245-139(90-324)196(316)252-62-21-32-141(252)189(309)237-121(66-100-36-44-106(257)45-37-100)173(293)222-113(30-19-59-211-199(207)208)170(290)249-160(96(8)255)197(317)318/h10-17,23-28,34-49,78-79,91-96,110,112-142,157-160,212,253-259,319-324H,9,18-22,29-33,50-77,80-90,200H2,1-8H3,(H2,201,260)(H2,202,261)(H2,203,262)(H2,204,263)(H,209,216)(H,213,283)(H,214,282)(H,215,284)(H,217,308)(H,218,264)(H,219,265)(H,220,266)(H,221,295)(H,222,293)(H,223,291)(H,224,292)(H,225,298)(H,226,311)(H,227,287)(H,228,294)(H,229,304)(H,230,288)(H,231,297)(H,232,299)(H,233,305)(H,234,286)(H,235,303)(H,236,306)(H,237,309)(H,238,313)(H,239,307)(H,240,281)(H,241,289)(H,242,285)(H,243,296)(H,244,300)(H,245,312)(H,246,301)(H,247,310)(H,248,302)(H,249,290)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,317,318)(H4,205,206,210)(H4,207,208,211)/t94-,95-,96+,110-,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-,141-,142-,157-,158-,159-,160-/m0/s1

Standard InChI Key:  SWPIWHMCHJDEAS-VKMWPJJDSA-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: 4658.10

Molecular Weight (Monoisotopic): 4654.8116

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