ID: ALA4590101

Max Phase: Preclinical

Molecular Formula: C177H267N45O66S8

Molecular Weight: 4337.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)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](CCC(=O)O)C(=O)N[C@@H](CC(N)=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)N1CCC[C@H]1C(=O)N[C@@H](CO)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/C177H267N45O66S8/c1-13-84(8)138(218-160(271)100(58-82(4)5)206-168(279)121-38-27-53-221(121)174(285)111(61-89-33-21-16-22-34-89)209-167(278)118(79-293)213-147(258)97(48-55-295-11)195-143(254)91(35-23-24-50-178)190-156(267)107(66-133(243)244)197-140(251)85(9)187-164(275)115(76-290)212-148(259)98(49-56-296-12)196-152(263)101(59-87-29-17-14-18-30-87)199-145(256)94(41-45-128(233)234)192-154(265)103(62-123(180)227)201-163(274)114(74-225)211-169(280)120-37-26-52-220(120)173(284)90(179)75-289)172(283)207-102(60-88-31-19-15-20-32-88)153(264)198-99(57-81(2)3)151(262)214-117(78-292)166(277)203-106(65-132(241)242)142(253)185-70-125(229)188-93(40-44-127(231)232)144(255)200-104(63-124(181)228)155(266)204-109(68-135(247)248)158(269)215-116(77-291)165(276)194-95(42-46-129(235)236)146(257)202-105(64-131(239)240)141(252)186-71-126(230)189-112(72-223)161(272)205-108(67-134(245)246)157(268)193-96(43-47-130(237)238)150(261)217-137(83(6)7)171(282)208-110(69-136(249)250)159(270)216-119(80-294)175(286)222-54-28-39-122(222)170(281)210-113(73-224)162(273)191-92(36-25-51-184-177(182)183)149(260)219-139(86(10)226)176(287)288/h14-22,29-34,81-86,90-122,137-139,223-226,289-294H,13,23-28,35-80,178-179H2,1-12H3,(H2,180,227)(H2,181,228)(H,185,253)(H,186,252)(H,187,275)(H,188,229)(H,189,230)(H,190,267)(H,191,273)(H,192,265)(H,193,268)(H,194,276)(H,195,254)(H,196,263)(H,197,251)(H,198,264)(H,199,256)(H,200,255)(H,201,274)(H,202,257)(H,203,277)(H,204,266)(H,205,272)(H,206,279)(H,207,283)(H,208,282)(H,209,278)(H,210,281)(H,211,280)(H,212,259)(H,213,258)(H,214,262)(H,215,269)(H,216,270)(H,217,261)(H,218,271)(H,219,260)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,287,288)(H4,182,183,184)/t84-,85-,86+,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-,117-,118-,119-,120-,121-,122-,137-,138-,139-/m0/s1

Standard InChI Key:  CPHCWHZPLYDASW-MJAYVFGTSA-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: 4337.87

Molecular Weight (Monoisotopic): 4334.6685

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