ID: ALA4557256

Max Phase: Preclinical

Molecular Formula: C205H282N56O66S7

Molecular Weight: 4811.31

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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)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](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)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)N1CCC[C@H]1C(=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)N[C@@H](C)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](CCC(=O)O)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/C205H282N56O66S7/c1-98(2)163(256-196(320)150-33-17-64-258(150)198(322)115(206)90-328)197(321)251-141(89-263)188(312)239-128(71-104-36-44-111(266)45-37-104)179(303)238-126(69-101-21-8-6-9-22-101)177(301)233-121(50-55-151(207)269)173(297)253-142(91-329)189(313)230-117(27-14-61-217-203(209)210)168(292)237-127(70-103-34-42-110(265)43-35-103)180(304)241-131(76-108-84-215-96-223-108)182(306)243-133(78-152(208)270)184(308)242-132(77-109-85-216-97-224-109)183(307)254-145(94-332)192(316)249-139(74-106-40-48-113(268)49-41-106)200(324)260-66-18-30-147(260)193(317)236-125(60-68-334-5)174(298)232-123(53-58-157(277)278)171(295)240-130(75-107-83-220-116-26-13-12-25-114(107)116)181(305)228-118(28-15-62-218-204(211)212)169(293)252-144(93-331)191(315)244-134(79-159(281)282)167(291)222-86-153(271)226-138(73-102-23-10-7-11-24-102)199(323)259-65-19-31-148(259)195(319)248-137(82-162(287)288)186(310)255-143(92-330)190(314)235-124(54-59-158(279)280)172(296)245-135(80-160(283)284)176(300)225-99(3)165(289)250-140(88-262)187(311)246-136(81-161(285)286)185(309)234-122(52-57-156(275)276)170(294)231-120(51-56-155(273)274)166(290)221-87-154(272)227-146(95-333)201(325)261-67-20-32-149(261)194(318)247-129(72-105-38-46-112(267)47-39-105)178(302)229-119(29-16-63-219-205(213)214)175(299)257-164(100(4)264)202(326)327/h6-13,21-26,34-49,83-85,96-100,115,117-150,163-164,220,262-268,328-333H,14-20,27-33,50-82,86-95,206H2,1-5H3,(H2,207,269)(H2,208,270)(H,215,223)(H,216,224)(H,221,290)(H,222,291)(H,225,300)(H,226,271)(H,227,272)(H,228,305)(H,229,302)(H,230,313)(H,231,294)(H,232,298)(H,233,301)(H,234,309)(H,235,314)(H,236,317)(H,237,292)(H,238,303)(H,239,312)(H,240,295)(H,241,304)(H,242,308)(H,243,306)(H,244,315)(H,245,296)(H,246,311)(H,247,318)(H,248,319)(H,249,316)(H,250,289)(H,251,321)(H,252,293)(H,253,297)(H,254,307)(H,255,310)(H,256,320)(H,257,299)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,326,327)(H4,209,210,217)(H4,211,212,218)(H4,213,214,219)/t99-,100+,115-,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-,143-,144-,145-,146-,147-,148-,149-,150-,163-,164-/m0/s1

Standard InChI Key:  XDLBJPZUPJWBDN-FFKHOODQSA-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: 4811.31

Molecular Weight (Monoisotopic): 4807.8477

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