ID: ALA3122127

Max Phase: Preclinical

Molecular Formula: C92H130N24O26S2

Molecular Weight: 2052.33

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C92H130N24O26S2/c1-52(100-73(122)45-113-30-32-114(46-74(123)124)34-36-116(48-76(127)128)37-35-115(33-31-113)47-75(125)126)79(129)99-44-72(121)101-69-50-143-144-51-70(91(141)142)110-87(137)68(49-117)109-90(140)78(54(3)119)112-86(136)65(40-57-22-11-6-12-23-57)108-89(139)77(53(2)118)111-81(131)61(26-15-16-28-93)102-84(134)66(41-58-43-98-60-25-14-13-24-59(58)60)106-83(133)64(39-56-20-9-5-10-21-56)104-82(132)63(38-55-18-7-4-8-19-55)105-85(135)67(42-71(94)120)107-80(130)62(103-88(69)138)27-17-29-97-92(95)96/h4-14,18-25,43,52-54,61-70,77-78,98,117-119H,15-17,26-42,44-51,93H2,1-3H3,(H2,94,120)(H,99,129)(H,100,122)(H,101,121)(H,102,134)(H,103,138)(H,104,132)(H,105,135)(H,106,133)(H,107,130)(H,108,139)(H,109,140)(H,110,137)(H,111,131)(H,112,136)(H,123,124)(H,125,126)(H,127,128)(H,141,142)(H4,95,96,97)/t52-,53+,54+,61-,62-,63-,64-,65-,66+,67-,68-,69-,70+,77-,78-/m0/s1

Standard InChI Key:  SXNLMYUYELPYJK-MDDAJISYSA-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: 2052.33

Molecular Weight (Monoisotopic): 2050.9030

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