ID: ALA4475291

Max Phase: Preclinical

Molecular Formula: C173H266N52O66S6

Molecular Weight: 4322.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)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](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](CC(=O)O)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](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C173H266N52O66S6/c1-15-76(8)130(221-153(273)104(56-128(252)253)209-167(287)131(80(12)230)220-119(235)61-187-138(258)89(30-21-41-182-171(175)176)195-159(279)112(69-295)217-164(284)115-33-24-44-224(115)168(288)105(48-83-26-17-16-18-27-83)210-143(263)94(37-40-122(240)241)198-155(275)107(63-227)213-154(274)106(62-226)193-117(233)59-186-137(257)87(174)66-292)165(285)218-113(70-296)161(281)202-96(47-74(4)5)146(266)211-108(64-228)156(276)203-97(49-84-57-185-88-29-20-19-28-86(84)88)147(267)196-90(31-22-42-183-172(177)178)141(261)214-111(68-294)160(280)204-99(51-123(242)243)139(259)188-60-118(234)219-129(75(6)7)169(289)225-45-25-34-116(225)163(283)208-103(55-127(250)251)152(272)215-110(67-293)158(278)199-93(36-39-121(238)239)142(262)205-101(53-125(246)247)150(270)206-102(54-126(248)249)151(271)212-109(65-229)157(277)207-100(52-124(244)245)149(269)197-92(35-38-120(236)237)140(260)190-77(9)135(255)200-95(46-73(2)3)145(265)191-78(10)136(256)201-98(50-85-58-181-72-189-85)148(268)216-114(71-297)162(282)222-132(81(13)231)166(286)192-79(11)134(254)194-91(32-23-43-184-173(179)180)144(264)223-133(82(14)232)170(290)291/h16-20,26-29,57-58,72-82,87,89-116,129-133,185,226-232,292-297H,15,21-25,30-56,59-71,174H2,1-14H3,(H,181,189)(H,186,257)(H,187,258)(H,188,259)(H,190,260)(H,191,265)(H,192,286)(H,193,233)(H,194,254)(H,195,279)(H,196,267)(H,197,269)(H,198,275)(H,199,278)(H,200,255)(H,201,256)(H,202,281)(H,203,276)(H,204,280)(H,205,262)(H,206,270)(H,207,277)(H,208,283)(H,209,287)(H,210,263)(H,211,266)(H,212,271)(H,213,274)(H,214,261)(H,215,272)(H,216,268)(H,217,284)(H,218,285)(H,219,234)(H,220,235)(H,221,273)(H,222,282)(H,223,264)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,290,291)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t76-,77-,78-,79-,80+,81+,82+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,129-,130-,131-,132-,133-/m0/s1

Standard InChI Key:  CIUMILJCEUDYER-YYROWISTSA-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: 4322.73

Molecular Weight (Monoisotopic): 4319.7381

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