ID: ALA4461196

Max Phase: Preclinical

Molecular Formula: C200H289N61O63S7

Molecular Weight: 4780.34

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](CCCNC(=N)N)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)N1CCC[C@H]1C(=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)N[C@@H](C)C(=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/C200H289N61O63S7/c1-96(158(286)251-136(88-263)182(310)247-131(81-155(282)283)179(307)236-118(52-55-150(272)273)166(294)229-112(30-13-14-59-201)160(288)222-86-149(271)228-141(94-330)194(322)261-68-23-39-145(261)189(317)248-124(72-102-42-48-107(266)49-43-102)173(301)233-117(35-19-64-220-200(213)214)170(298)257-157(98(3)264)195(323)324)225-171(299)130(80-154(280)281)246-168(296)120(54-57-152(276)277)237-184(312)138(91-327)256-180(308)132(82-156(284)285)249-190(318)144-38-22-66-259(144)192(320)133(73-100-26-9-6-10-27-100)227-148(270)85-223-161(289)129(79-153(278)279)245-185(313)139(92-328)254-165(293)116(34-18-63-219-199(211)212)231-175(303)125(75-104-83-221-111-29-12-11-28-109(104)111)241-167(295)119(53-56-151(274)275)235-169(297)121(58-69-331-4)238-188(316)143-37-21-67-260(143)193(321)134(74-103-44-50-108(267)51-45-103)250-186(314)140(93-329)255-176(304)126(76-105-84-215-95-224-105)242-178(306)128(78-147(204)269)244-162(290)113(31-15-60-216-196(205)206)232-177(305)127(77-146(203)268)243-163(291)114(32-16-61-217-197(207)208)234-183(311)137(90-326)253-164(292)115(33-17-62-218-198(209)210)230-172(300)122(70-99-24-7-5-8-25-99)239-174(302)123(71-101-40-46-106(265)47-41-101)240-181(309)135(87-262)252-159(287)97(2)226-187(315)142-36-20-65-258(142)191(319)110(202)89-325/h5-12,24-29,40-51,83-84,95-98,110,112-145,157,221,262-267,325-330H,13-23,30-39,52-82,85-94,201-202H2,1-4H3,(H2,203,268)(H2,204,269)(H,215,224)(H,222,288)(H,223,289)(H,225,299)(H,226,315)(H,227,270)(H,228,271)(H,229,294)(H,230,300)(H,231,303)(H,232,305)(H,233,301)(H,234,311)(H,235,297)(H,236,307)(H,237,312)(H,238,316)(H,239,302)(H,240,309)(H,241,295)(H,242,306)(H,243,291)(H,244,290)(H,245,313)(H,246,296)(H,247,310)(H,248,317)(H,249,318)(H,250,314)(H,251,286)(H,252,287)(H,253,292)(H,254,293)(H,255,304)(H,256,308)(H,257,298)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,323,324)(H4,205,206,216)(H4,207,208,217)(H4,209,210,218)(H4,211,212,219)(H4,213,214,220)/t96-,97-,98+,110-,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-,142-,143-,144-,145-,157-/m0/s1

Standard InChI Key:  KRACTTNUEHYLAI-GGZJCCOBSA-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: 4780.34

Molecular Weight (Monoisotopic): 4776.9331

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