ID: ALA4566032

Max Phase: Preclinical

Molecular Formula: C197H276N60O66S7

Molecular Weight: 4765.20

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](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)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](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](CC(=O)O)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(N)=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/C197H276N60O66S7/c1-92(222-187(316)139-29-16-57-255(139)190(319)106(198)84-324)157(286)249-133(83-259)182(311)236-119(63-96-32-38-102(261)39-33-96)172(301)235-118(62-95-21-8-5-9-22-95)170(299)226-109(26-13-54-213-195(204)205)162(291)250-134(85-325)183(312)229-108(25-12-53-212-194(202)203)161(290)240-124(69-143(200)265)176(305)238-122(67-100-77-210-90-220-100)174(303)241-125(70-144(201)266)177(306)239-123(68-101-78-211-91-221-101)175(304)252-137(88-328)186(315)248-131(65-98-36-42-104(263)43-37-98)191(320)256-58-17-30-140(256)188(317)234-116(52-60-330-3)167(296)231-114(46-50-149(272)273)165(294)237-121(66-99-76-216-107-24-11-10-23-105(99)107)173(302)227-110(27-14-55-214-196(206)207)163(292)251-136(87-327)185(314)243-127(72-152(278)279)160(289)218-79-145(267)223-117(61-94-19-6-4-7-20-94)169(298)244-129(74-154(282)283)179(308)245-130(75-155(284)285)180(309)253-135(86-326)184(313)233-115(47-51-150(274)275)166(295)242-126(71-151(276)277)159(288)219-80-146(268)224-132(82-258)181(310)246-128(73-153(280)281)178(307)232-113(45-49-148(270)271)164(293)230-112(44-48-142(199)264)158(287)217-81-147(269)225-138(89-329)192(321)257-59-18-31-141(257)189(318)247-120(64-97-34-40-103(262)41-35-97)171(300)228-111(28-15-56-215-197(208)209)168(297)254-156(93(2)260)193(322)323/h4-11,19-24,32-43,76-78,90-93,106,108-141,156,216,258-263,324-329H,12-18,25-31,44-75,79-89,198H2,1-3H3,(H2,199,264)(H2,200,265)(H2,201,266)(H,210,220)(H,211,221)(H,217,287)(H,218,289)(H,219,288)(H,222,316)(H,223,267)(H,224,268)(H,225,269)(H,226,299)(H,227,302)(H,228,300)(H,229,312)(H,230,293)(H,231,296)(H,232,307)(H,233,313)(H,234,317)(H,235,301)(H,236,311)(H,237,294)(H,238,305)(H,239,306)(H,240,290)(H,241,303)(H,242,295)(H,243,314)(H,244,298)(H,245,308)(H,246,310)(H,247,318)(H,248,315)(H,249,286)(H,250,291)(H,251,292)(H,252,304)(H,253,309)(H,254,297)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,322,323)(H4,202,203,212)(H4,204,205,213)(H4,206,207,214)(H4,208,209,215)/t92-,93+,106-,108-,109-,110-,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-,156-/m0/s1

Standard InChI Key:  LHUGRSWYHWFJSN-HJBWBLMZSA-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: 4765.20

Molecular Weight (Monoisotopic): 4761.8130

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