125I-cyclo(Ppa-Tyr(OMe)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

ID: ALA2115369

PubChem CID: 71461726

Max Phase: Preclinical

Molecular Formula: C58H79N11O12S2

Molecular Weight: 1186.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C58H79N11O12S2/c1-34(2)48-55(78)65-44(31-47(60)71)52(75)66-45(56(79)69-27-11-15-46(69)54(77)62-40(14-7-10-26-59)50(73)63-41(49(61)72)28-36-16-20-38(70)21-17-36)32-82-83-33-58(24-8-9-25-58)57(80)67-43(30-37-18-22-39(81-3)23-19-37)51(74)64-42(53(76)68-48)29-35-12-5-4-6-13-35/h4-6,12-13,16-23,34,40-46,48,70H,7-11,14-15,24-33,59H2,1-3H3,(H2,60,71)(H2,61,72)(H,62,77)(H,63,73)(H,64,74)(H,65,78)(H,66,75)(H,67,80)(H,68,76)/t40-,41-,42-,43-,44-,45-,46-,48-/m0/s1

Standard InChI Key:  KAOLGZBCUUKYAG-SBFCBURCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2115369

   (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-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: 1186.47

Molecular Weight (Monoisotopic): 1185.5351

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]

2. 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