ID: ALA4554240

Max Phase: Preclinical

Molecular Formula: C193H275N57O68S7

Molecular Weight: 4706.12

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](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=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(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=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](CCCNC(=N)N)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

Standard InChI:  InChI=1S/C193H275N57O68S7/c1-89(215-183(311)134-29-16-59-248(134)186(314)101(194)83-319)153(281)241-127(81-252)177(305)230-115(65-93-32-38-97(255)39-33-93)169(297)229-114(64-92-21-8-5-9-22-92)167(295)224-107(44-49-137(195)258)163(291)244-129(84-320)179(307)222-104(26-13-56-208-191(201)202)157(285)232-118(69-138(196)259)171(299)233-119(70-139(197)260)172(300)234-120(71-140(198)261)173(301)242-128(82-253)178(306)246-132(87-323)182(310)240-125(67-95-36-42-99(257)43-37-95)187(315)249-60-17-30-135(249)184(312)228-112(54-62-325-3)164(292)223-109(46-51-145(267)268)160(288)231-117(68-96-76-211-102-24-11-10-23-100(96)102)170(298)220-105(27-14-57-209-192(203)204)158(286)243-131(86-322)181(309)236-122(73-149(275)276)156(284)213-77-141(262)216-113(63-91-19-6-4-7-20-91)166(294)225-110(47-52-146(269)270)162(290)237-124(75-151(279)280)175(303)245-130(85-321)180(308)227-111(48-53-147(271)272)161(289)235-121(72-148(273)274)155(283)214-78-142(263)217-126(80-251)176(304)238-123(74-150(277)278)174(302)226-108(45-50-144(265)266)159(287)219-103(25-12-55-207-190(199)200)154(282)212-79-143(264)218-133(88-324)188(316)250-61-18-31-136(250)185(313)239-116(66-94-34-40-98(256)41-35-94)168(296)221-106(28-15-58-210-193(205)206)165(293)247-152(90(2)254)189(317)318/h4-11,19-24,32-43,76,89-90,101,103-136,152,211,251-257,319-324H,12-18,25-31,44-75,77-88,194H2,1-3H3,(H2,195,258)(H2,196,259)(H2,197,260)(H2,198,261)(H,212,282)(H,213,284)(H,214,283)(H,215,311)(H,216,262)(H,217,263)(H,218,264)(H,219,287)(H,220,298)(H,221,296)(H,222,307)(H,223,292)(H,224,295)(H,225,294)(H,226,302)(H,227,308)(H,228,312)(H,229,297)(H,230,305)(H,231,288)(H,232,285)(H,233,299)(H,234,300)(H,235,289)(H,236,309)(H,237,290)(H,238,304)(H,239,313)(H,240,310)(H,241,281)(H,242,301)(H,243,286)(H,244,291)(H,245,303)(H,246,306)(H,247,293)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,317,318)(H4,199,200,207)(H4,201,202,208)(H4,203,204,209)(H4,205,206,210)/t89-,90+,101-,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-,135-,136-,152-/m0/s1

Standard InChI Key:  SICSWTUQFLSFPM-ZCODEASRSA-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: 4706.12

Molecular Weight (Monoisotopic): 4702.7858

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