ID: ALA4444758

Max Phase: Preclinical

Molecular Formula: C93H129N21O31S2

Molecular Weight: 2101.30

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C93H129N21O31S2/c1-41(2)27-53(94)92(143)114-26-14-19-68(114)89(140)98-44(7)76(127)110-66(39-146)87(138)104-60(31-49-37-97-55-18-13-11-16-52(49)55)82(133)105-62(33-71(121)122)84(135)106-63(34-72(123)124)85(136)112-74(43(5)6)90(141)107-61(32-69(95)118)83(134)102-58(29-47-20-22-50(117)23-21-47)80(131)100-56(24-25-70(119)120)78(129)109-65(38-115)86(137)113-75(46(9)116)91(142)99-45(8)77(128)111-67(40-147)88(139)103-59(30-48-36-96-54-17-12-10-15-51(48)54)81(132)101-57(28-42(3)4)79(130)108-64(93(144)145)35-73(125)126/h10-13,15-18,20-23,36-37,41-46,53,56-68,74-75,96-97,115-117,146-147H,14,19,24-35,38-40,94H2,1-9H3,(H2,95,118)(H,98,140)(H,99,142)(H,100,131)(H,101,132)(H,102,134)(H,103,139)(H,104,138)(H,105,133)(H,106,135)(H,107,141)(H,108,130)(H,109,129)(H,110,127)(H,111,128)(H,112,136)(H,113,137)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,144,145)/t44-,45-,46+,53-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-/m0/s1

Standard InChI Key:  RLERMXMGJZSXGH-OKGSMORNSA-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: 2101.30

Molecular Weight (Monoisotopic): 2099.8605

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