Hydroxy-oxytocin

ID: ALA3276115

Chembl Id: CHEMBL3276115

PubChem CID: 90679375

Max Phase: Preclinical

Molecular Formula: C43H65N11O13S2

Molecular Weight: 1008.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C43H65N11O13S2/c1-5-22(4)35-42(66)48-25(12-13-32(44)57)37(61)49-28(17-33(45)58)38(62)52-29(19-68-69-20-31(56)41(65)51-27(39(63)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-30(54)40(64)50-26(15-21(2)3)36(60)47-18-34(46)59/h8-11,21-22,25-31,35,55-56H,5-7,12-20H2,1-4H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,60)(H,48,66)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

Standard InChI Key:  YPORZIRFDNUCBA-DSZYJQQASA-N

Alternative Forms

1. Parent:

   

   ALA3276115

   (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pen

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1008.19

Molecular Weight (Monoisotopic): 1007.4205

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References

1. Manning M, Lowbridge J, Sawyer WH, Haldar J..  (1976)  Synthesis and some pharmacological properties of [1-(L-2-hydroxy-3-mercaptopropanoic acid), 4-threonine]oxytocin (hydroxy [4-thr]oxytocin), a peptide with strikingly high oxytocic potency and of [1-(L-2-hydroxy-3-mercaptopropanoic acid)]oxytocin (hydroxy-oxytocin).,  19  (3): [PMID:943546] [10.1021/jm00225a007]

Source

Source(1):

• Scientific Literature