ID: ALA409364

Max Phase: Preclinical

Molecular Formula: C81H138N24O29

Molecular Weight: 1912.13

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C81H138N24O29/c1-35(2)26-46(67(120)96-48(28-37(5)6)69(122)98-51(31-59(114)115)71(124)97-47(27-36(3)4)68(121)95-45(80(133)134)18-14-15-23-82)92-56(110)33-89-74(127)53-20-17-25-105(53)79(132)44(19-16-24-88-81(86)87)94-70(123)52(32-60(116)117)100-77(130)63(41(12)106)104-72(125)49(29-55(85)109)99-76(129)62(39(9)10)101-73(126)50(30-58(112)113)93-57(111)34-90-75(128)61(38(7)8)102-78(131)64(42(13)107)103-65(118)40(11)91-66(119)43(83)21-22-54(84)108/h35-53,61-64,106-107H,14-34,82-83H2,1-13H3,(H2,84,108)(H2,85,109)(H,89,127)(H,90,128)(H,91,119)(H,92,110)(H,93,111)(H,94,123)(H,95,121)(H,96,120)(H,97,124)(H,98,122)(H,99,129)(H,100,130)(H,101,126)(H,102,131)(H,103,118)(H,104,125)(H,112,113)(H,114,115)(H,116,117)(H,133,134)(H4,86,87,88)/t40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,61-,62-,63-,64-/m0/s1

Standard InChI Key:  PTVIBIVJSXWMPT-FGSANIJTSA-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: 1912.13

Molecular Weight (Monoisotopic): 1911.0062

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. Leprince J, Gandolfo P, Thoumas JL, Patte C, Fauchère JL, Vaudry H, Tonon MC..  (1998)  Structure-activity relationships of a series of analogues of the octadecaneuropeptide ODN on calcium mobilization in rat astrocytes.,  41  (23): [PMID:9804683] [10.1021/jm980275d]

2. Rego JL, Leprince J, Luu-The V, Pelletier G, Tonon MC, Vaudry H..  (2007)  Structure-activity relationships of a series of analogs of the endozepine octadecaneuropeptide (ODN(11)(-)(18)) on neurosteroid biosynthesis by hypothalamic explants.,  50  (13): [PMID:17550241] [10.1021/jm0610548]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays