ID: ALA4462045

Max Phase: Preclinical

Molecular Formula: C124H174N26O46S3

Molecular Weight: 2861.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=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)O)C(C)C

Standard InChI:  InChI=1S/C124H174N26O46S3/c1-57(2)42-74(134-117(188)85(54-151)145-116(187)81(51-96(166)167)140-106(177)73(39-41-199-10)132-118(189)86(55-197)146-105(176)69(31-35-91(156)157)129-101(172)61(9)128-108(179)75(46-64-23-27-66(152)28-24-64)135-111(182)78(45-63-20-15-12-16-21-63)141-121(192)99(59(5)6)148-102(173)68(125)48-95(164)165)109(180)131-70(32-36-92(158)159)103(174)130-72(34-38-94(162)163)107(178)149-100(60(7)8)122(193)142-82(52-97(168)169)115(186)136-77(47-65-25-29-67(153)30-26-65)110(181)139-80(50-90(127)155)114(185)147-87(56-198)119(190)137-76(44-62-18-13-11-14-19-62)112(183)143-83(43-58(3)4)123(194)150-40-17-22-88(150)120(191)133-71(33-37-93(160)161)104(175)138-79(49-89(126)154)113(184)144-84(124(195)196)53-98(170)171/h11-16,18-21,23-30,57-61,68-88,99-100,151-153,197-198H,17,22,31-56,125H2,1-10H3,(H2,126,154)(H2,127,155)(H,128,179)(H,129,172)(H,130,174)(H,131,180)(H,132,189)(H,133,191)(H,134,188)(H,135,182)(H,136,186)(H,137,190)(H,138,175)(H,139,181)(H,140,177)(H,141,192)(H,142,193)(H,143,183)(H,144,184)(H,145,187)(H,146,176)(H,147,185)(H,148,173)(H,149,178)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,195,196)/t61-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,99-,100-/m0/s1

Standard InChI Key:  IWZUFDAXAGGORT-PNJFWBCMSA-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: 2861.09

Molecular Weight (Monoisotopic): 2859.1238

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