ID: ALA4576937

Max Phase: Preclinical

Molecular Formula: C197H275N55O64S8

Molecular Weight: 4694.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](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](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)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](CCSC)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)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](CCCCN)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/C197H275N55O64S8/c1-95(217-187(307)141-30-17-59-249(141)191(311)109(199)87-317)159(279)243-135(86-254)182(302)231-121(66-99-34-40-105(256)41-35-99)173(293)230-120(65-97-21-7-5-8-22-97)171(291)225-114(46-50-145(200)259)167(287)245-136(88-318)184(304)228-118(54-63-323-3)169(289)235-126(73-146(201)260)177(297)233-124(71-103-80-207-93-215-103)175(295)236-127(74-147(202)261)178(298)234-125(72-104-81-208-94-216-104)176(296)246-139(91-321)186(306)242-133(69-101-38-44-107(258)45-39-101)193(313)251-61-18-31-142(251)188(308)229-119(55-64-324-4)168(288)224-116(48-52-152(267)268)165(285)232-123(70-102-79-211-110-26-12-11-25-108(102)110)174(294)222-112(28-15-57-209-196(203)204)163(283)244-138(90-320)185(305)238-129(76-155(273)274)162(282)213-82-148(262)218-132(68-98-23-9-6-10-24-98)192(312)250-60-19-32-143(250)190(310)241-131(78-157(277)278)180(300)247-137(89-319)183(303)227-117(49-53-153(269)270)166(286)237-128(75-154(271)272)161(281)214-83-149(263)219-134(85-253)181(301)239-130(77-156(275)276)179(299)226-115(47-51-151(265)266)164(284)221-111(27-13-14-56-198)160(280)212-84-150(264)220-140(92-322)194(314)252-62-20-33-144(252)189(309)240-122(67-100-36-42-106(257)43-37-100)172(292)223-113(29-16-58-210-197(205)206)170(290)248-158(96(2)255)195(315)316/h5-12,21-26,34-45,79-81,93-96,109,111-144,158,211,253-258,317-322H,13-20,27-33,46-78,82-92,198-199H2,1-4H3,(H2,200,259)(H2,201,260)(H2,202,261)(H,207,215)(H,208,216)(H,212,280)(H,213,282)(H,214,281)(H,217,307)(H,218,262)(H,219,263)(H,220,264)(H,221,284)(H,222,294)(H,223,292)(H,224,288)(H,225,291)(H,226,299)(H,227,303)(H,228,304)(H,229,308)(H,230,293)(H,231,302)(H,232,285)(H,233,297)(H,234,298)(H,235,289)(H,236,295)(H,237,286)(H,238,305)(H,239,301)(H,240,309)(H,241,310)(H,242,306)(H,243,279)(H,244,283)(H,245,287)(H,246,296)(H,247,300)(H,248,290)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,315,316)(H4,203,204,209)(H4,205,206,210)/t95-,96+,109-,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-,137-,138-,139-,140-,141-,142-,143-,144-,158-/m0/s1

Standard InChI Key:  LCLXVVLUNFATIK-VMOPGOMJSA-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: 4694.22

Molecular Weight (Monoisotopic): 4690.7721

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