(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-17-((1H-indol-3-yl)methyl)-1-amino-35-((S)-4-amino-2-((S)-2-amino-3-methylbutanamido)-4-oxobutanamido)-5,32-bis(2-amino-2-oxoethyl)-20-(4-aminobutyl)-8,23-dibenzyl-11-sec-butyl-29-((R)-1-hydroxyethyl)-26-isobutyl-14-(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazaheptatriacontan-37-oic acid

ID: ALA4646947

Chembl Id: CHEMBL4646947

PubChem CID: 156020130

Max Phase: Preclinical

Molecular Formula: C79H116N20O20S

Molecular Weight: 1697.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C79H116N20O20S/c1-9-42(6)65(78(118)97-53(32-45-22-14-11-15-23-45)72(112)92-55(34-59(81)101)67(107)87-39-62(84)104)98-69(109)50(27-29-120-8)89-73(113)54(33-46-38-86-48-25-17-16-24-47(46)48)91-68(108)49(26-18-19-28-80)88-71(111)52(31-44-20-12-10-13-21-44)90-70(110)51(30-40(2)3)96-79(119)66(43(7)100)99-76(116)57(36-61(83)103)93-75(115)58(37-63(105)106)94-74(114)56(35-60(82)102)95-77(117)64(85)41(4)5/h10-17,20-25,38,40-43,49-58,64-66,86,100H,9,18-19,26-37,39,80,85H2,1-8H3,(H2,81,101)(H2,82,102)(H2,83,103)(H2,84,104)(H,87,107)(H,88,111)(H,89,113)(H,90,110)(H,91,108)(H,92,112)(H,93,115)(H,94,114)(H,95,117)(H,96,119)(H,97,118)(H,98,109)(H,99,116)(H,105,106)/t42-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-,66-/m0/s1

Standard InChI Key:  CGRZGOOJGKLIRL-JCZFEVJLSA-N

Alternative Forms

1. Parent:

   

   ALA4646947

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1697.98

Molecular Weight (Monoisotopic): 1696.8395

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. Saitoh M, Takayama K, Hitachi K, Taguchi A, Taniguchi A, Tsuchida K, Hayashi Y..  (2020)  Discovery of a follistatin-derived myostatin inhibitory peptide.,  30  (3): [PMID:31874826] [10.1016/j.bmcl.2019.126892]

Source

Source(1):

• Scientific Literature