ID: ALA4573551

Max Phase: Preclinical

Molecular Formula: C123H175N25O44S3

Molecular Weight: 2804.08

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

Standard InChI:  InChI=1S/C123H175N25O44S3/c1-57(2)44-76(134-116(184)85(54-149)142-115(183)82(52-95(164)165)139-105(173)75(41-43-195-12)131-117(185)86(55-193)143-104(172)71(33-37-90(154)155)128-100(168)62(10)127-108(176)77(48-66-25-29-68(151)30-26-66)135-110(178)78(46-64-20-15-13-16-21-64)133-101(169)61(9)126-102(170)70(124)50-94(162)163)109(177)130-72(34-38-91(156)157)103(171)129-73(35-39-92(158)159)106(174)145-97(59(5)6)120(188)140-83(53-96(166)167)114(182)136-80(49-67-27-31-69(152)32-28-67)111(179)138-81(51-89(125)153)113(181)144-87(56-194)118(186)137-79(47-65-22-17-14-18-23-65)112(180)141-84(45-58(3)4)122(190)148-42-19-24-88(148)119(187)132-74(36-40-93(160)161)107(175)147-99(63(11)150)121(189)146-98(60(7)8)123(191)192/h13-18,20-23,25-32,57-63,70-88,97-99,149-152,193-194H,19,24,33-56,124H2,1-12H3,(H2,125,153)(H,126,170)(H,127,176)(H,128,168)(H,129,171)(H,130,177)(H,131,185)(H,132,187)(H,133,169)(H,134,184)(H,135,178)(H,136,182)(H,137,186)(H,138,179)(H,139,173)(H,140,188)(H,141,180)(H,142,183)(H,143,172)(H,144,181)(H,145,174)(H,146,189)(H,147,175)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,191,192)/t61-,62-,63+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,97-,98-,99-/m0/s1

Standard InChI Key:  JDDTWSWMCFQGLP-GAMOKFRESA-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: 2804.08

Molecular Weight (Monoisotopic): 2802.1387

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