ID: ALA4453679

Max Phase: Preclinical

Molecular Formula: C200H277N53O63S7

Molecular Weight: 4656.19

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](CCCCN)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](Cc1cnc[nH]1)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](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)N[C@@H](C)C(=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/C200H277N53O63S7/c1-97(2)161(195(311)241-135(78-158(273)274)166(282)214-86-154(266)222-139(87-254)187(303)239-136(79-159(275)276)185(301)229-122(53-57-155(267)268)170(286)223-117(29-15-17-60-201)168(284)218-98(3)164(280)248-145(94-322)198(314)253-65-22-34-148(253)194(310)240-129(71-105-39-47-112(259)48-40-105)179(295)225-119(31-19-62-211-200(207)208)175(291)250-162(100(5)256)199(315)316)249-191(307)144(93-321)247-186(302)137(80-160(277)278)238-171(287)120(51-55-149(204)261)227-176(292)125(67-101-23-9-7-10-24-101)220-152(264)84-213-165(281)134(77-157(271)272)237-189(305)142(91-319)245-183(299)132(75-109-83-210-96-217-109)236-181(297)130(73-107-81-212-116-28-14-13-27-114(107)116)234-172(288)123(54-58-156(269)270)226-174(290)124(59-66-323-6)230-193(309)147-33-21-64-252(147)197(313)138(72-106-41-49-113(260)50-42-106)242-190(306)143(92-320)246-182(298)131(74-108-82-209-95-216-108)235-169(285)118(30-16-18-61-202)224-177(293)127(69-103-35-43-110(257)44-36-103)232-184(300)133(76-151(206)263)221-153(265)85-215-167(283)141(90-318)244-173(289)121(52-56-150(205)262)228-178(294)126(68-102-25-11-8-12-26-102)231-180(296)128(70-104-37-45-111(258)46-38-104)233-188(304)140(88-255)243-163(279)99(4)219-192(308)146-32-20-63-251(146)196(312)115(203)89-317/h7-14,23-28,35-50,81-83,95-100,115,117-148,161-162,212,254-260,317-322H,15-22,29-34,51-80,84-94,201-203H2,1-6H3,(H2,204,261)(H2,205,262)(H2,206,263)(H,209,216)(H,210,217)(H,213,281)(H,214,282)(H,215,283)(H,218,284)(H,219,308)(H,220,264)(H,221,265)(H,222,266)(H,223,286)(H,224,293)(H,225,295)(H,226,290)(H,227,292)(H,228,294)(H,229,301)(H,230,309)(H,231,296)(H,232,300)(H,233,304)(H,234,288)(H,235,285)(H,236,297)(H,237,305)(H,238,287)(H,239,303)(H,240,310)(H,241,311)(H,242,306)(H,243,279)(H,244,289)(H,245,299)(H,246,298)(H,247,302)(H,248,280)(H,249,307)(H,250,291)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,315,316)(H4,207,208,211)/t98-,99-,100+,115-,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-,148-,161-,162-/m0/s1

Standard InChI Key:  UNOMPXFDOLKZFG-DCZSTNPVSA-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: 4656.19

Molecular Weight (Monoisotopic): 4652.8146

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