ID: ALA4439204

Max Phase: Preclinical

Molecular Formula: C196H278N58O66S7

Molecular Weight: 4727.19

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(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)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](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](CCC(N)=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](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/C196H278N58O66S7/c1-92(219-187(313)138-30-17-60-252(138)190(316)105(198)85-321)157(283)246-132(84-256)182(308)234-119(66-96-33-39-101(258)40-34-96)173(299)233-118(65-95-22-8-5-9-23-95)171(297)229-112(46-51-142(200)262)167(293)248-133(86-322)183(309)226-108(27-14-57-211-194(204)205)161(287)237-123(71-143(201)263)177(303)239-125(73-145(203)265)178(304)238-124(72-144(202)264)176(302)236-122(70-100-79-210-91-218-100)175(301)249-136(89-325)186(312)245-130(68-98-37-43-103(260)44-38-98)191(317)253-61-18-31-139(253)188(314)232-116(55-63-327-3)168(294)227-114(48-53-150(271)272)165(291)235-121(69-99-78-214-106-25-11-10-24-104(99)106)174(300)224-109(28-15-58-212-195(206)207)162(288)247-135(88-324)185(311)241-127(75-153(277)278)160(286)216-80-146(266)220-117(64-94-20-6-4-7-21-94)170(296)228-111(45-50-141(199)261)164(290)242-129(77-155(281)282)180(306)250-134(87-323)184(310)231-115(49-54-151(273)274)166(292)240-126(74-152(275)276)159(285)217-81-147(267)221-131(83-255)181(307)243-128(76-154(279)280)179(305)230-113(47-52-149(269)270)163(289)223-107(26-12-13-56-197)158(284)215-82-148(268)222-137(90-326)192(318)254-62-19-32-140(254)189(315)244-120(67-97-35-41-102(259)42-36-97)172(298)225-110(29-16-59-213-196(208)209)169(295)251-156(93(2)257)193(319)320/h4-11,20-25,33-44,78-79,91-93,105,107-140,156,214,255-260,321-326H,12-19,26-32,45-77,80-90,197-198H2,1-3H3,(H2,199,261)(H2,200,262)(H2,201,263)(H2,202,264)(H2,203,265)(H,210,218)(H,215,284)(H,216,286)(H,217,285)(H,219,313)(H,220,266)(H,221,267)(H,222,268)(H,223,289)(H,224,300)(H,225,298)(H,226,309)(H,227,294)(H,228,296)(H,229,297)(H,230,305)(H,231,310)(H,232,314)(H,233,299)(H,234,308)(H,235,291)(H,236,302)(H,237,287)(H,238,304)(H,239,303)(H,240,292)(H,241,311)(H,242,290)(H,243,307)(H,244,315)(H,245,312)(H,246,283)(H,247,288)(H,248,293)(H,249,301)(H,250,306)(H,251,295)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,319,320)(H4,204,205,211)(H4,206,207,212)(H4,208,209,213)/t92-,93+,105-,107-,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-,156-/m0/s1

Standard InChI Key:  CGCHUERLXMTAEN-WGPKIHSISA-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: 4727.19

Molecular Weight (Monoisotopic): 4723.8225

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