ID: ALA4459781

Max Phase: Preclinical

Molecular Formula: C182H263N51O71S6

Molecular Weight: 4493.79

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C182H263N51O71S6/c1-8-81(5)142(229-163(285)111(58-140(265)266)217-164(286)113(66-234)199-129(244)65-194-146(268)104(51-87-61-188-78-196-87)210-172(294)121(75-308)225-176(298)124-30-20-46-232(124)179(301)112(48-84-22-11-10-12-23-84)218-154(276)101(37-43-134(253)254)205-166(288)115(68-236)221-165(287)114(67-235)200-128(243)63-193-145(267)91(184)72-305)178(300)227-123(77-310)174(296)230-143(82(6)9-2)180(302)233-47-21-31-125(233)175(297)207-97(32-38-126(185)241)153(275)211-105(52-88-62-189-79-197-88)157(279)208-103(50-86-60-192-93-27-16-14-25-90(86)93)162(284)228-141(80(3)4)177(299)226-122(76-309)173(295)212-106(53-135(255)256)147(269)195-64-127(242)198-96(33-39-130(245)246)149(271)213-108(55-137(259)260)159(281)215-110(57-139(263)264)161(283)223-120(74-307)171(293)209-102(49-85-59-191-92-26-15-13-24-89(85)92)156(278)214-109(56-138(261)262)160(282)220-117(70-238)168(290)222-116(69-237)167(289)216-107(54-136(257)258)158(280)204-99(35-41-132(249)250)151(273)201-94(28-17-18-44-183)148(270)219-118(71-239)169(291)224-119(73-306)170(292)206-100(36-42-133(251)252)152(274)203-98(34-40-131(247)248)150(272)202-95(29-19-45-190-182(186)187)155(277)231-144(83(7)240)181(303)304/h10-16,22-27,59-62,78-83,91,94-125,141-144,191-192,234-240,305-310H,8-9,17-21,28-58,63-77,183-184H2,1-7H3,(H2,185,241)(H,188,196)(H,189,197)(H,193,267)(H,194,268)(H,195,269)(H,198,242)(H,199,244)(H,200,243)(H,201,273)(H,202,272)(H,203,274)(H,204,280)(H,205,288)(H,206,292)(H,207,297)(H,208,279)(H,209,293)(H,210,294)(H,211,275)(H,212,295)(H,213,271)(H,214,278)(H,215,281)(H,216,289)(H,217,286)(H,218,276)(H,219,270)(H,220,282)(H,221,287)(H,222,290)(H,223,283)(H,224,291)(H,225,298)(H,226,299)(H,227,300)(H,228,284)(H,229,285)(H,230,296)(H,231,277)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,303,304)(H4,186,187,190)/t81-,82-,83+,91-,94-,95-,96-,97-,98-,99-,100-,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-,141-,142-,143-,144-/m0/s1

Standard InChI Key:  FQLXMXKXZYIXBI-AZOSUDMBSA-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: 4493.79

Molecular Weight (Monoisotopic): 4490.6861

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