cyclo(Ppa-Phe(NO2)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

ID: ALA2372415

PubChem CID: 73351770

Max Phase: Preclinical

Molecular Formula: C57H76N12O13S2

Molecular Weight: 1201.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])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/C57H76N12O13S2/c1-33(2)47-54(78)64-43(30-46(59)71)51(75)65-44(55(79)68-26-10-14-45(68)53(77)61-39(13-6-9-25-58)49(73)62-40(48(60)72)27-36-17-21-38(70)22-18-36)31-83-84-32-57(23-7-8-24-57)56(80)66-42(29-35-15-19-37(20-16-35)69(81)82)50(74)63-41(52(76)67-47)28-34-11-4-3-5-12-34/h3-5,11-12,15-22,33,39-45,47,70H,6-10,13-14,23-32,58H2,1-2H3,(H2,59,71)(H2,60,72)(H,61,77)(H,62,73)(H,63,74)(H,64,78)(H,65,75)(H,66,80)(H,67,76)/t39-,40+,41-,42-,43-,44-,45-,47-/m0/s1

Standard InChI Key:  ARDKRRMQZRROSS-XTQOKXPISA-N

Molfile:  

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M  CHG  2   8   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2372415

   cyclo(Ppa-Phe(NO2)-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: 1201.44

Molecular Weight (Monoisotopic): 1200.5096

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