ID: ALA3632636

Max Phase: Preclinical

Molecular Formula: C85H122N28O31S4

Molecular Weight: 2160.34

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)NC1=O

Standard InChI:  InChI=1S/C85H122N28O31S4/c1-5-38(2)67-82(142)110-52-33-145-147-36-55-79(139)107-51(32-114)76(136)106-50(25-66(126)127)84(144)113-20-8-10-56(113)80(140)100-44(9-6-18-90-85(87)88)71(131)108-54(35-148-146-34-53(77(137)109-55)99-63(121)31-93-59(117)27-91-60(118)28-94-68(128)39(3)98-69(129)40(4)97-62(120)30-92-61(119)29-95-70(52)130)78(138)103-47(23-58(86)116)74(134)102-46(21-41-12-14-43(115)15-13-41)73(133)104-48(24-65(124)125)75(135)105-49(22-42-26-89-37-96-42)83(143)112-19-7-11-57(112)81(141)101-45(72(132)111-67)16-17-64(122)123/h12-15,26,37-40,44-57,67,114-115H,5-11,16-25,27-36H2,1-4H3,(H2,86,116)(H,89,96)(H,91,118)(H,92,119)(H,93,117)(H,94,128)(H,95,130)(H,97,120)(H,98,129)(H,99,121)(H,100,140)(H,101,141)(H,102,134)(H,103,138)(H,104,133)(H,105,135)(H,106,136)(H,107,139)(H,108,131)(H,109,137)(H,110,142)(H,111,132)(H,122,123)(H,124,125)(H,126,127)(H4,87,88,90)/t38-,39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,67-/m0/s1

Standard InChI Key:  YCVIVKQQWUQCJZ-XQXVBSQHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2160.34

Molecular Weight (Monoisotopic): 2158.7714

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. Swedberg JE, Schroeder CI, Mitchell JM, Durek T, Fairlie DP, Edmonds DJ, Griffith DA, Ruggeri RB, Derksen DR, Loria PM, Liras S, Price DA, Craik DJ..  (2015)  Cyclic alpha-conotoxin peptidomimetic chimeras as potent GLP-1R agonists.,  103  [PMID:26352676] [10.1016/j.ejmech.2015.08.046]

2. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source

Source(1):

• Scientific Literature