ID: ALA3122130

Max Phase: Preclinical

Molecular Formula: C92H130N22O26S2

Molecular Weight: 2024.31

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](CCCCN)NC1=O

Standard InChI:  InChI=1S/C92H130N22O26S2/c1-53(98-74(120)46-111-31-33-112(47-75(121)122)35-37-114(49-77(125)126)38-36-113(34-32-111)48-76(123)124)80(127)97-45-73(119)99-70-51-141-142-52-71(92(139)140)108-88(135)69(50-115)107-91(138)79(55(3)117)110-87(134)66(41-58-23-11-6-12-24-58)106-90(137)78(54(2)116)109-82(129)63(28-16-18-30-94)100-85(132)67(42-59-44-96-61-26-14-13-25-60(59)61)104-84(131)65(40-57-21-9-5-10-22-57)102-83(130)64(39-56-19-7-4-8-20-56)103-86(133)68(43-72(95)118)105-81(128)62(101-89(70)136)27-15-17-29-93/h4-14,19-26,44,53-55,62-71,78-79,96,115-117H,15-18,27-43,45-52,93-94H2,1-3H3,(H2,95,118)(H,97,127)(H,98,120)(H,99,119)(H,100,132)(H,101,136)(H,102,130)(H,103,133)(H,104,131)(H,105,128)(H,106,137)(H,107,138)(H,108,135)(H,109,129)(H,110,134)(H,121,122)(H,123,124)(H,125,126)(H,139,140)/t53-,54+,55+,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,78-,79-/m0/s1

Standard InChI Key:  DNESPLSADCEOBA-ZGBYHZLFSA-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: 2024.31

Molecular Weight (Monoisotopic): 2022.8968

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