ID: ALA4450611

Max Phase: Preclinical

Molecular Formula: C198H277N53O63S7

Molecular Weight: 4632.17

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](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=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](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](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)C(C)C

Standard InChI:  InChI=1S/C198H277N53O63S7/c1-95(2)65-121(172(289)237-134(79-158(276)277)183(300)246-141(92-319)188(305)247-159(96(3)4)192(309)240-132(77-156(272)273)164(281)214-84-151(264)220-136(86-252)184(301)238-133(78-157(274)275)182(299)227-118(52-55-153(266)267)167(284)222-114(29-16-17-58-199)162(279)212-85-152(265)221-142(93-320)195(312)251-63-22-34-145(251)191(308)239-126(70-103-39-47-109(257)48-40-103)175(292)224-116(31-19-60-210-198(206)207)171(288)248-160(98(6)254)196(313)314)229-173(290)122(66-99-23-10-8-11-24-99)218-149(262)82-213-163(280)131(76-155(270)271)236-186(303)139(90-317)244-166(283)115(30-18-59-209-197(204)205)223-178(295)127(72-105-80-211-113-28-15-14-27-111(105)113)233-168(285)119(53-56-154(268)269)225-170(287)120(57-64-321-7)228-190(307)144-33-21-62-250(144)194(311)135(71-104-41-49-110(258)50-42-104)241-187(304)140(91-318)245-179(296)128(73-106-81-208-94-216-106)234-181(298)130(75-148(203)261)235-177(294)124(68-101-35-43-107(255)44-36-101)231-180(297)129(74-147(202)260)219-150(263)83-215-165(282)138(89-316)243-169(286)117(51-54-146(201)259)226-174(291)123(67-100-25-12-9-13-26-100)230-176(293)125(69-102-37-45-108(256)46-38-102)232-185(302)137(87-253)242-161(278)97(5)217-189(306)143-32-20-61-249(143)193(310)112(200)88-315/h8-15,23-28,35-50,80-81,94-98,112,114-145,159-160,211,252-258,315-320H,16-22,29-34,51-79,82-93,199-200H2,1-7H3,(H2,201,259)(H2,202,260)(H2,203,261)(H,208,216)(H,212,279)(H,213,280)(H,214,281)(H,215,282)(H,217,306)(H,218,262)(H,219,263)(H,220,264)(H,221,265)(H,222,284)(H,223,295)(H,224,292)(H,225,287)(H,226,291)(H,227,299)(H,228,307)(H,229,290)(H,230,293)(H,231,297)(H,232,302)(H,233,285)(H,234,298)(H,235,294)(H,236,303)(H,237,289)(H,238,301)(H,239,308)(H,240,309)(H,241,304)(H,242,278)(H,243,286)(H,244,283)(H,245,296)(H,246,300)(H,247,305)(H,248,288)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,313,314)(H4,204,205,209)(H4,206,207,210)/t97-,98+,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-,159-,160-/m0/s1

Standard InChI Key:  KNXLMOXBSWIDQA-UXBMOAHYSA-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: 4632.17

Molecular Weight (Monoisotopic): 4628.8146

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