ID: ALA3122126

Max Phase: Preclinical

Molecular Formula: C82H126N22O26S2

Molecular Weight: 1900.17

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](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C82H126N22O26S2/c1-5-6-19-53(90-63(109)37-87-71(119)46(2)89-64(110)39-101-25-27-102(40-66(113)114)29-31-104(42-68(117)118)32-30-103(28-26-101)41-67(115)116)73(121)91-54(21-12-14-23-83)74(122)95-58(35-62(85)108)78(126)97-60-44-131-132-45-61(80(128)100-69(47(3)106)81(129)96-59(43-105)72(120)88-38-65(111)112)98-82(130)70(48(4)107)99-75(123)55(22-13-15-24-84)92-77(125)57(34-50-36-86-52-20-11-10-18-51(50)52)94-76(124)56(93-79(60)127)33-49-16-8-7-9-17-49/h7-11,16-18,20,36,46-48,53-61,69-70,86,105-107H,5-6,12-15,19,21-35,37-45,83-84H2,1-4H3,(H2,85,108)(H,87,119)(H,88,120)(H,89,110)(H,90,109)(H,91,121)(H,92,125)(H,93,127)(H,94,124)(H,95,122)(H,96,129)(H,97,126)(H,98,130)(H,99,123)(H,100,128)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,48+,53-,54-,55-,56-,57+,58-,59-,60-,61-,69-,70-/m0/s1

Standard InChI Key:  DAHWOTXFLJRLJP-AVLPXKROSA-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: 1900.17

Molecular Weight (Monoisotopic): 1898.8655

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