d[Leu4]AVP

ID: ALA265859

Chembl Id: CHEMBL265859

PubChem CID: 44419029

Max Phase: Preclinical

Molecular Formula: C47H67N13O11S2

Molecular Weight: 1054.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C47H67N13O11S2/c1-26(2)20-31-41(66)58-34(23-37(48)62)44(69)59-35(46(71)60-18-7-11-36(60)45(70)55-30(10-6-17-52-47(50)51)40(65)53-24-38(49)63)25-73-72-19-16-39(64)54-32(22-28-12-14-29(61)15-13-28)42(67)57-33(43(68)56-31)21-27-8-4-3-5-9-27/h3-5,8-9,12-15,26,30-36,61H,6-7,10-11,16-25H2,1-2H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,70)(H,56,68)(H,57,67)(H,58,66)(H,59,69)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  CYOLRNSRVHAZDY-QJCLFNHPSA-N

Alternative Forms

1. Parent:

   

   ALA265859

   d[Leu4]AVP

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: 1054.27

Molecular Weight (Monoisotopic): 1053.4524

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. Pena A, Murat B, Trueba M, Ventura MA, Wo NC, Szeto HH, Cheng LL, Stoev S, Guillon G, Manning M..  (2007)  Design and synthesis of the first selective agonists for the rat vasopressin V(1b) receptor: based on modifications of deamino-[Cys1]arginine vasopressin at positions 4 and 8.,  50  (4): [PMID:17300166] [10.1021/jm060928n]

Source

Source(1):

• Scientific Literature