ID: ALA4580917

Max Phase: Preclinical

Molecular Formula: C196H273N55O63S7

Molecular Weight: 4632.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](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]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)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](Cc1cnc[nH]1)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(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)C(C)C

Standard InChI:  InChI=1S/C196H273N55O63S7/c1-7-94(4)157(246-179(298)124(70-144(200)260)218-147(263)80-214-162(281)133(86-316)241-166(285)113(47-51-143(199)259)225-170(289)118(63-97-24-12-9-13-25-97)228-172(291)119(64-98-34-40-104(255)41-35-98)229-181(300)132(84-253)240-187(306)140-32-20-59-250(140)193(312)141-33-21-60-251(141)190(309)108(197)85-315)189(308)237-125(71-145(201)261)176(295)232-123(69-103-78-207-92-216-103)175(294)243-135(88-318)183(302)239-130(66-100-38-44-106(257)45-39-100)191(310)248-57-18-30-138(248)185(304)227-116(54-61-321-6)167(286)224-115(49-53-151(268)269)165(284)230-121(67-101-76-210-109-27-15-14-26-107(101)109)173(292)221-110(28-16-55-208-195(202)203)163(282)242-134(87-317)182(301)233-126(72-152(270)271)160(279)212-79-146(262)217-117(62-96-22-10-8-11-23-96)169(288)231-122(68-102-77-206-91-215-102)174(293)234-129(75-155(276)277)178(297)244-136(89-319)184(303)245-156(93(2)3)188(307)238-127(73-153(272)273)161(280)213-81-148(264)219-131(83-252)180(299)235-128(74-154(274)275)177(296)226-114(48-52-150(266)267)164(283)223-112(46-50-142(198)258)159(278)211-82-149(265)220-137(90-320)192(311)249-58-19-31-139(249)186(305)236-120(65-99-36-42-105(256)43-37-99)171(290)222-111(29-17-56-209-196(204)205)168(287)247-158(95(5)254)194(313)314/h8-15,22-27,34-45,76-78,91-95,108,110-141,156-158,210,252-257,315-320H,7,16-21,28-33,46-75,79-90,197H2,1-6H3,(H2,198,258)(H2,199,259)(H2,200,260)(H2,201,261)(H,206,215)(H,207,216)(H,211,278)(H,212,279)(H,213,280)(H,214,281)(H,217,262)(H,218,263)(H,219,264)(H,220,265)(H,221,292)(H,222,290)(H,223,283)(H,224,286)(H,225,289)(H,226,296)(H,227,304)(H,228,291)(H,229,300)(H,230,284)(H,231,288)(H,232,295)(H,233,301)(H,234,293)(H,235,299)(H,236,305)(H,237,308)(H,238,307)(H,239,302)(H,240,306)(H,241,285)(H,242,282)(H,243,294)(H,244,297)(H,245,303)(H,246,298)(H,247,287)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,313,314)(H4,202,203,208)(H4,204,205,209)/t94-,95+,108-,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-,157-,158-/m0/s1

Standard InChI Key:  HGBTZCXXLJGXJJ-HSIHCBTKSA-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: 4632.13

Molecular Weight (Monoisotopic): 4628.7894

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