ID: ALA4468058

Max Phase: Preclinical

Molecular Formula: C201H291N57O63S7

Molecular Weight: 4738.34

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](CCCCN)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](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)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/C201H291N57O63S7/c1-99(2)160(253-192(314)147-41-22-67-255(147)194(316)112(205)92-322)193(315)248-138(91-260)184(306)237-125(73-103-42-48-108(262)49-43-103)176(298)236-124(72-101-26-7-5-8-27-101)174(296)227-116(34-15-18-63-204)167(289)249-139(93-323)185(307)231-117(35-19-64-215-199(208)209)166(288)240-129(79-148(206)265)179(301)228-115(33-14-17-62-203)165(287)241-130(80-149(207)266)180(302)239-128(78-107-86-214-98-222-107)178(300)251-142(96-326)188(310)247-136(76-105-46-52-110(264)53-47-105)196(318)257-69-23-38-144(257)189(311)235-123(60-71-328-4)172(294)232-121(55-58-154(272)273)170(292)238-127(77-106-85-218-113-31-12-11-30-111(106)113)177(299)229-118(36-20-65-216-200(210)211)168(290)250-141(95-325)187(309)243-132(82-157(278)279)164(286)220-87-150(267)223-135(75-102-28-9-6-10-29-102)195(317)256-68-24-39-145(256)191(313)246-134(84-159(282)283)182(304)252-140(94-324)186(308)234-122(56-59-155(274)275)171(293)242-131(81-156(276)277)163(285)221-88-151(268)224-137(90-259)183(305)244-133(83-158(280)281)181(303)233-120(54-57-153(270)271)169(291)226-114(32-13-16-61-202)162(284)219-89-152(269)225-143(97-327)197(319)258-70-25-40-146(258)190(312)245-126(74-104-44-50-109(263)51-45-104)175(297)230-119(37-21-66-217-201(212)213)173(295)254-161(100(3)261)198(320)321/h5-12,26-31,42-53,85-86,98-100,112,114-147,160-161,218,259-264,322-327H,13-25,32-41,54-84,87-97,202-205H2,1-4H3,(H2,206,265)(H2,207,266)(H,214,222)(H,219,284)(H,220,286)(H,221,285)(H,223,267)(H,224,268)(H,225,269)(H,226,291)(H,227,296)(H,228,301)(H,229,299)(H,230,297)(H,231,307)(H,232,294)(H,233,303)(H,234,308)(H,235,311)(H,236,298)(H,237,306)(H,238,292)(H,239,302)(H,240,288)(H,241,287)(H,242,293)(H,243,309)(H,244,305)(H,245,312)(H,246,313)(H,247,310)(H,248,315)(H,249,289)(H,250,290)(H,251,300)(H,252,304)(H,253,314)(H,254,295)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,320,321)(H4,208,209,215)(H4,210,211,216)(H4,212,213,217)/t100-,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+,160+,161+/m1/s1

Standard InChI Key:  ZYPPLRHXOGKCFH-OIUKTIAFSA-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: 4738.34

Molecular Weight (Monoisotopic): 4734.9364

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