Apac-D-Tyr(OEt)-Phe-Val-Asn-Abu-Pro-Arg-Arg-NH2

ID: ALA2028984

PubChem CID: 70681483

Max Phase: Preclinical

Molecular Formula: C57H82N16O12

Molecular Weight: 1183.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@@H](NC(=O)Cc2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)cc1

Standard InChI:  InChI=1S/C57H82N16O12/c1-5-38(54(82)73-28-12-17-44(73)52(80)68-39(15-10-24-64-56(59)60)48(76)69-40(55(83)84)16-11-25-65-57(61)62)67-50(78)43(32-45(58)74)71-53(81)47(33(3)4)72-51(79)42(29-34-13-8-7-9-14-34)70-49(77)41(30-35-18-20-37(21-19-35)85-6-2)66-46(75)31-36-22-26-63-27-23-36/h7-9,13-14,18-23,26-27,33,38-44,47H,5-6,10-12,15-17,24-25,28-32H2,1-4H3,(H2,58,74)(H,66,75)(H,67,78)(H,68,80)(H,69,76)(H,70,77)(H,71,81)(H,72,79)(H,83,84)(H4,59,60,64)(H4,61,62,65)/t38-,39-,40-,41+,42-,43-,44-,47-/m0/s1

Standard InChI Key:  QQEYLACCDXEOKX-WTTOMSIPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2028984

   deamino-Gly(pyrid-4-yl)-D-Tyr(Et)-Phe-Val-Asn-Abu-Pro-Arg-Arg-OH

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: 1183.38

Molecular Weight (Monoisotopic): 1182.6298

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. Barbeau D, Guay S, Neugebauer W, Escher E..  (1992)  Preparation and biological activities of potential vasopressin photoaffinity labels.,  35  (1): [PMID:1732523] [10.1021/jm00079a020]

Source

Source(1):

• Scientific Literature