ID: ALA3122125

Max Phase: Preclinical

Molecular Formula: C82H126N22O27S2

Molecular Weight: 1916.17

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C82H126N22O27S2/c1-5-6-14-53(90-63(110)36-87-71(120)45(2)89-64(111)38-101-24-26-102(39-66(114)115)28-30-104(41-68(118)119)31-29-103(27-25-101)40-67(116)117)73(122)91-54(16-9-11-22-83)74(123)95-58(34-62(85)109)78(127)97-60-43-132-133-44-61(80(129)100-69(46(3)106)81(130)96-59(42-105)72(121)88-37-65(112)113)98-82(131)70(47(4)107)99-75(124)55(17-10-12-23-84)92-77(126)57(33-49-35-86-52-15-8-7-13-51(49)52)94-76(125)56(93-79(60)128)32-48-18-20-50(108)21-19-48/h7-8,13,15,18-21,35,45-47,53-61,69-70,86,105-108H,5-6,9-12,14,16-17,22-34,36-44,83-84H2,1-4H3,(H2,85,109)(H,87,120)(H,88,121)(H,89,111)(H,90,110)(H,91,122)(H,92,126)(H,93,128)(H,94,125)(H,95,123)(H,96,130)(H,97,127)(H,98,131)(H,99,124)(H,100,129)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t45-,46+,47+,53-,54-,55-,56-,57+,58-,59-,60-,61-,69-,70-/m0/s1

Standard InChI Key:  BREFCUWAHKPTKC-WQUXFBBMSA-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: 1916.17

Molecular Weight (Monoisotopic): 1914.8604

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. Tatsi A, Maina T, Cescato R, Waser B, Krenning EP, de Jong M, Cordopatis P, Reubi JC, Nock BA..  (2014)  [DOTA]Somatostatin-14 analogs and their (111)In-radioligands: effects of decreasing ring-size on sst1-5 profile, stability and tumor targeting.,  73  [PMID:24378707] [10.1016/j.ejmech.2013.12.003]

Source

Source(1):

• Scientific Literature