ID: ALA4463641

Max Phase: Preclinical

Molecular Formula: C203H292N58O62S7

Molecular Weight: 4761.38

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](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)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)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](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)C(C)C

Standard InChI:  InChI=1S/C203H292N58O62S7/c1-97(2)66-124(238-180(303)131(74-108-82-214-95-224-108)242-166(289)116(32-19-58-216-200(206)207)232-187(310)141(90-325)252-167(290)117(33-20-59-217-201(208)209)229-176(299)127(69-103-28-15-12-16-29-103)239-178(301)128(70-104-39-45-110(265)46-40-104)240-186(309)140(88-263)251-195(318)161(100(7)8)257-193(316)148-38-23-62-259(148)196(319)114(204)89-324)173(296)244-133(76-149(205)268)182(305)243-132(75-109-83-215-96-225-109)181(304)254-143(92-327)189(312)250-138(72-106-43-49-112(267)50-44-106)197(320)260-63-24-36-146(260)191(314)236-123(57-65-330-10)171(294)234-122(53-56-155(276)277)170(293)241-130(73-107-81-220-115-31-18-17-30-113(107)115)179(302)230-118(34-21-60-218-202(210)211)168(291)253-142(91-326)188(311)245-134(77-156(278)279)164(287)222-84-150(269)226-126(68-102-26-13-11-14-27-102)175(298)237-125(67-98(3)4)174(297)246-137(80-159(284)285)184(307)255-144(93-328)190(313)256-160(99(5)6)194(317)249-135(78-157(280)281)165(288)223-85-151(270)227-139(87-262)185(308)247-136(79-158(282)283)183(306)235-121(52-55-154(274)275)169(292)233-120(51-54-153(272)273)163(286)221-86-152(271)228-145(94-329)198(321)261-64-25-37-147(261)192(315)248-129(71-105-41-47-111(266)48-42-105)177(300)231-119(35-22-61-219-203(212)213)172(295)258-162(101(9)264)199(322)323/h11-18,26-31,39-50,81-83,95-101,114,116-148,160-162,220,262-267,324-329H,19-25,32-38,51-80,84-94,204H2,1-10H3,(H2,205,268)(H,214,224)(H,215,225)(H,221,286)(H,222,287)(H,223,288)(H,226,269)(H,227,270)(H,228,271)(H,229,299)(H,230,302)(H,231,300)(H,232,310)(H,233,292)(H,234,294)(H,235,306)(H,236,314)(H,237,298)(H,238,303)(H,239,301)(H,240,309)(H,241,293)(H,242,289)(H,243,305)(H,244,296)(H,245,311)(H,246,297)(H,247,308)(H,248,315)(H,249,317)(H,250,312)(H,251,318)(H,252,290)(H,253,291)(H,254,304)(H,255,307)(H,256,313)(H,257,316)(H,258,295)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,322,323)(H4,206,207,216)(H4,208,209,217)(H4,210,211,218)(H4,212,213,219)/t101-,114+,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+,148+,160+,161+,162+/m1/s1

Standard InChI Key:  UUWVXHWYJOLTPW-PUIWISRVSA-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: 4761.38

Molecular Weight (Monoisotopic): 4757.9524

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