cyclo(Ppa-Phe(N3)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

ID: ALA2372414

PubChem CID: 73353249

Max Phase: Preclinical

Molecular Formula: C57H76N14O11S2

Molecular Weight: 1197.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C2(CCCC2)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C57H76N14O11S2/c1-33(2)47-54(80)65-43(30-46(59)73)51(77)66-44(55(81)71-26-10-14-45(71)53(79)62-39(13-6-9-25-58)49(75)63-40(48(60)74)27-36-17-21-38(72)22-18-36)31-83-84-32-57(23-7-8-24-57)56(82)67-42(29-35-15-19-37(20-16-35)69-70-61)50(76)64-41(52(78)68-47)28-34-11-4-3-5-12-34/h3-5,11-12,15-22,33,39-45,47,72H,6-10,13-14,23-32,58H2,1-2H3,(H2,59,73)(H2,60,74)(H,62,79)(H,63,75)(H,64,76)(H,65,80)(H,66,77)(H,67,82)(H,68,78)/t39-,40+,41-,42-,43-,44-,45-,47-/m0/s1

Standard InChI Key:  FBOAXWIBFYZMMM-XTQOKXPISA-N

Molfile:  

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M  CHG  2  15   1  26  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2372414

   cyclo(Ppa-Phe(N3)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

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: 1197.46

Molecular Weight (Monoisotopic): 1196.5259

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