ID: ALA4450022

Max Phase: Preclinical

Molecular Formula: C114H141N23O28S3

Molecular Weight: 2377.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C114H141N23O28S3/c1-59(2)45-83(132-110(160)91-23-13-42-136(91)112(162)73(115)48-63-52-117-74-19-9-5-15-69(63)74)103(153)134-89(57-166)108(158)126-79(33-37-93(116)140)100(150)122-60(3)98(148)124-80(35-39-96(144)145)101(151)131-87(50-65-54-119-76-21-11-7-17-71(65)76)107(157)125-78(34-38-95(142)143)99(149)121-56-94(141)123-86(49-64-53-118-75-20-10-6-16-70(64)75)106(156)130-84(46-61-25-29-67(138)30-26-61)104(154)128-82(36-40-97(146)147)113(163)137-43-14-24-92(137)111(161)135-90(58-167)109(159)127-81(41-44-168-4)102(152)129-85(47-62-27-31-68(139)32-28-62)105(155)133-88(114(164)165)51-66-55-120-77-22-12-8-18-72(66)77/h5-12,15-22,25-32,52-55,59-60,73,78-92,117-120,138-139,166-167H,13-14,23-24,33-51,56-58,115H2,1-4H3,(H2,116,140)(H,121,149)(H,122,150)(H,123,141)(H,124,148)(H,125,157)(H,126,158)(H,127,159)(H,128,154)(H,129,152)(H,130,156)(H,131,151)(H,132,160)(H,133,155)(H,134,153)(H,135,161)(H,142,143)(H,144,145)(H,146,147)(H,164,165)/t60-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-/m0/s1

Standard InChI Key:  RXGOAHBVQVEIOM-FKSJLBAASA-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: 2377.72

Molecular Weight (Monoisotopic): 2375.9479

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