ID: ALA4471820

Max Phase: Preclinical

Molecular Formula: C202H290N62O62S7

Molecular Weight: 4803.38

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](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)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](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](CC(=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/C202H290N62O62S7/c1-98(2)159(259-191(319)147-39-20-63-261(147)193(321)112(204)90-327)192(320)254-138(89-266)183(311)242-124(69-102-40-46-108(268)47-41-102)174(302)241-123(68-100-24-7-5-8-25-100)172(300)233-115(30-13-14-57-203)166(294)255-139(91-328)184(312)237-117(33-17-60-220-200(210)211)164(292)244-127(74-106-83-216-96-227-106)176(304)235-116(32-16-59-219-199(208)209)165(293)246-129(76-148(205)271)178(306)245-128(75-107-84-217-97-228-107)177(305)257-142(94-331)187(315)253-136(72-104-44-50-110(270)51-45-104)195(323)263-65-21-36-144(263)188(316)240-122(56-67-333-4)170(298)238-121(53-55-153(277)278)169(297)243-126(73-105-82-223-113-29-12-11-28-111(105)113)175(303)234-118(34-18-61-221-201(212)213)167(295)256-140(92-329)185(313)248-131(78-155(281)282)163(291)225-85-149(272)229-135(71-101-26-9-6-10-27-101)194(322)262-64-22-37-145(262)190(318)252-134(81-158(287)288)181(309)258-141(93-330)186(314)250-133(80-157(285)286)180(308)247-130(77-154(279)280)162(290)226-86-150(273)230-137(88-265)182(310)249-132(79-156(283)284)179(307)239-120(52-54-152(275)276)168(296)232-114(31-15-58-218-198(206)207)161(289)224-87-151(274)231-143(95-332)196(324)264-66-23-38-146(264)189(317)251-125(70-103-42-48-109(269)49-43-103)173(301)236-119(35-19-62-222-202(214)215)171(299)260-160(99(3)267)197(325)326/h5-12,24-29,40-51,82-84,96-99,112,114-147,159-160,223,265-270,327-332H,13-23,30-39,52-81,85-95,203-204H2,1-4H3,(H2,205,271)(H,216,227)(H,217,228)(H,224,289)(H,225,291)(H,226,290)(H,229,272)(H,230,273)(H,231,274)(H,232,296)(H,233,300)(H,234,303)(H,235,304)(H,236,301)(H,237,312)(H,238,298)(H,239,307)(H,240,316)(H,241,302)(H,242,311)(H,243,297)(H,244,292)(H,245,306)(H,246,293)(H,247,308)(H,248,313)(H,249,310)(H,250,314)(H,251,317)(H,252,318)(H,253,315)(H,254,320)(H,255,294)(H,256,295)(H,257,305)(H,258,309)(H,259,319)(H,260,299)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,325,326)(H4,206,207,218)(H4,208,209,219)(H4,210,211,220)(H4,212,213,221)(H4,214,215,222)/t99-,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+,159+,160+/m1/s1

Standard InChI Key:  NTJMHKVENJSOOB-NCQJILTRSA-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: 4803.38

Molecular Weight (Monoisotopic): 4799.9491

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