ID: ALA4586727

Max Phase: Preclinical

Molecular Formula: C202H284N58O66S7

Molecular Weight: 4805.30

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](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)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](CCCNC(=N)N)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](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/C202H284N58O66S7/c1-97(225-192(319)145-32-18-65-258(145)195(322)112(204)90-327)162(289)252-139(89-262)187(314)241-127(72-102-37-45-108(265)46-38-102)178(305)239-125(70-100-23-8-5-9-24-100)176(303)229-114(27-12-13-60-203)168(295)253-140(91-328)188(315)233-116(29-15-62-217-200(209)210)166(293)244-131(77-148(205)268)182(309)240-126(71-101-35-43-107(264)44-36-101)179(306)245-132(78-149(206)269)183(310)243-130(76-106-84-215-96-224-106)181(308)255-143(94-331)191(318)251-137(74-104-41-49-110(267)50-42-104)196(323)259-66-19-33-146(259)193(320)238-123(59-68-333-3)173(300)235-121(53-57-155(277)278)171(298)242-129(75-105-83-220-113-26-11-10-25-111(105)113)180(307)231-117(30-16-63-218-201(211)212)169(296)254-142(93-330)190(317)247-134(80-158(283)284)165(292)222-85-150(270)226-124(69-99-21-6-4-7-22-99)175(302)230-115(28-14-61-216-199(207)208)167(294)248-136(82-160(287)288)185(312)256-141(92-329)189(316)237-122(54-58-156(279)280)172(299)246-133(79-157(281)282)164(291)223-86-151(271)227-138(88-261)186(313)249-135(81-159(285)286)184(311)236-120(52-56-154(275)276)170(297)234-119(51-55-153(273)274)163(290)221-87-152(272)228-144(95-332)197(324)260-67-20-34-147(260)194(321)250-128(73-103-39-47-109(266)48-40-103)177(304)232-118(31-17-64-219-202(213)214)174(301)257-161(98(2)263)198(325)326/h4-11,21-26,35-50,83-84,96-98,112,114-147,161,220,261-267,327-332H,12-20,27-34,51-82,85-95,203-204H2,1-3H3,(H2,205,268)(H2,206,269)(H,215,224)(H,221,290)(H,222,292)(H,223,291)(H,225,319)(H,226,270)(H,227,271)(H,228,272)(H,229,303)(H,230,302)(H,231,307)(H,232,304)(H,233,315)(H,234,297)(H,235,300)(H,236,311)(H,237,316)(H,238,320)(H,239,305)(H,240,309)(H,241,314)(H,242,298)(H,243,310)(H,244,293)(H,245,306)(H,246,299)(H,247,317)(H,248,294)(H,249,313)(H,250,321)(H,251,318)(H,252,289)(H,253,295)(H,254,296)(H,255,308)(H,256,312)(H,257,301)(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,325,326)(H4,207,208,216)(H4,209,210,217)(H4,211,212,218)(H4,213,214,219)/t97-,98+,112-,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-,143-,144-,145-,146-,147-,161-/m0/s1

Standard InChI Key:  GCFISQXKGNRVDE-ROFVBHAZSA-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: 4805.30

Molecular Weight (Monoisotopic): 4801.8695

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