125I-cyclo(Depa-Phe(NO2)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

ID: ALA2115365

PubChem CID: 71449189

Max Phase: Preclinical

Molecular Formula: C57H78N12O13S2

Molecular Weight: 1203.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(CC)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)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O

Standard InChI:  InChI=1S/C57H78N12O13S2/c1-5-57(6-2)32-84-83-31-44(55(79)68-26-12-16-45(68)53(77)61-39(15-10-11-25-58)49(73)62-40(48(60)72)27-36-19-23-38(70)24-20-36)65-51(75)43(30-46(59)71)64-54(78)47(33(3)4)67-52(76)41(28-34-13-8-7-9-14-34)63-50(74)42(66-56(57)80)29-35-17-21-37(22-18-35)69(81)82/h7-9,13-14,17-24,33,39-45,47,70H,5-6,10-12,15-16,25-32,58H2,1-4H3,(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:  ZCCUGFTVWXCEQR-PISYEIRDSA-N

Molfile:  

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M  CHG  2   8   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2115365

   (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19,19-diethyl-16-[(4-nitrophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,1

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: 1203.46

Molecular Weight (Monoisotopic): 1202.5253

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