ID: ALA4546624

Max Phase: Preclinical

Molecular Formula: C118H170N26O46S3

Molecular Weight: 2784.99

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](C)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](CC(=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(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C118H170N26O46S3/c1-52(2)38-69(130-111(182)79(49-145)139-109(180)75(46-90(160)161)135-101(172)67(35-37-193-11)126-112(183)80(50-191)140-100(171)64(28-32-85(150)151)124-95(166)56(9)122-102(173)70(41-59-19-23-61(146)24-20-59)129-96(167)57(10)123-115(186)93(54(5)6)142-97(168)63(119)43-88(156)157)103(174)125-65(29-33-86(152)153)98(169)136-77(48-92(164)165)110(181)143-94(55(7)8)116(187)137-76(47-91(162)163)108(179)131-72(42-60-21-25-62(147)26-22-60)104(175)133-73(44-84(121)149)106(177)141-81(51-192)113(184)132-71(40-58-16-13-12-14-17-58)105(176)138-78(39-53(3)4)117(188)144-36-15-18-82(144)114(185)127-66(30-34-87(154)155)99(170)134-74(45-89(158)159)107(178)128-68(118(189)190)27-31-83(120)148/h12-14,16-17,19-26,52-57,63-82,93-94,145-147,191-192H,15,18,27-51,119H2,1-11H3,(H2,120,148)(H2,121,149)(H,122,173)(H,123,186)(H,124,166)(H,125,174)(H,126,183)(H,127,185)(H,128,178)(H,129,167)(H,130,182)(H,131,179)(H,132,184)(H,133,175)(H,134,170)(H,135,172)(H,136,169)(H,137,187)(H,138,176)(H,139,180)(H,140,171)(H,141,177)(H,142,168)(H,143,181)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,189,190)/t56-,57-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,93-,94-/m0/s1

Standard InChI Key:  MROPCORVWWCCRN-MFFORQRWSA-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: 2784.99

Molecular Weight (Monoisotopic): 2783.0925

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