ID: ALA4544777

Max Phase: Preclinical

Molecular Formula: C170H246N44O70S6

Molecular Weight: 4218.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)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(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=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)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](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C170H246N44O70S6/c1-10-75(6)132(207-150(263)99(55-131(246)247)195-152(265)103(63-216)182-119(224)60-176-136(249)85(30-34-116(172)221)185-157(270)109(70-289)205-162(275)112-26-17-39-211(112)167(280)101(45-79-21-12-11-13-22-79)200-140(253)87(32-36-122(228)229)187-154(267)105(65-218)201-153(266)104(64-217)184-118(223)58-175-135(248)83(171)66-285)163(276)206-110(71-290)159(272)199-100(44-74(4)5)166(279)213-41-19-28-114(213)169(282)214-42-20-29-115(214)168(281)212-40-18-27-113(212)161(274)196-90(46-80-56-174-84-24-15-14-23-82(80)84)143(256)189-89(43-73(2)3)142(255)203-108(69-288)158(271)191-93(49-125(234)235)138(251)177-59-117(222)181-94(50-126(236)237)144(257)192-96(52-128(240)241)146(259)193-97(53-129(242)243)147(260)204-107(68-287)156(269)188-86(31-35-121(226)227)139(252)190-92(48-124(232)233)137(250)178-61-120(225)183-102(62-215)151(264)194-95(51-127(238)239)145(258)186-88(33-37-123(230)231)141(254)208-133(77(8)219)164(277)198-98(54-130(244)245)148(261)202-106(67-286)155(268)180-76(7)165(278)210-38-16-25-111(210)160(273)197-91(47-81-57-173-72-179-81)149(262)209-134(78(9)220)170(283)284/h11-15,21-24,56-57,72-78,83,85-115,132-134,174,215-220,285-290H,10,16-20,25-55,58-71,171H2,1-9H3,(H2,172,221)(H,173,179)(H,175,248)(H,176,249)(H,177,251)(H,178,250)(H,180,268)(H,181,222)(H,182,224)(H,183,225)(H,184,223)(H,185,270)(H,186,258)(H,187,267)(H,188,269)(H,189,256)(H,190,252)(H,191,271)(H,192,257)(H,193,259)(H,194,264)(H,195,265)(H,196,274)(H,197,273)(H,198,277)(H,199,272)(H,200,253)(H,201,266)(H,202,261)(H,203,255)(H,204,260)(H,205,275)(H,206,276)(H,207,263)(H,208,254)(H,209,262)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,283,284)/t75-,76-,77+,78+,83-,85-,86-,87-,88-,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-,132-,133-,134-/m0/s1

Standard InChI Key:  RICCGCKNBGVHRB-HHLFQHOZSA-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: 4218.48

Molecular Weight (Monoisotopic): 4215.5367

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