(6S,9S,12R)-N-[(1S)-2-[(2S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-6,9-bis(3-guanidinopropyl)-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

ID: ALA3632647

PubChem CID: 122196450

Max Phase: Preclinical

Molecular Formula: C62H90N20O13

Molecular Weight: 1323.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C62H90N20O13/c1-36(60(95)82-28-12-20-48(82)59(94)77-41(52(64)87)17-8-9-25-63)75-58(93)47-33-72-49(84)31-46(57(92)79-42(18-10-26-69-61(65)66)54(89)78-43(55(90)81-47)19-11-27-70-62(67)68)80-56(91)45(30-37-13-4-2-5-14-37)76-51(86)35-73-50(85)34-74-53(88)44(29-38-21-23-40(83)24-22-38)71-32-39-15-6-3-7-16-39/h2-7,13-16,21-24,36,41-48,71,83H,8-12,17-20,25-35,63H2,1H3,(H2,64,87)(H,72,84)(H,73,85)(H,74,88)(H,75,93)(H,76,86)(H,77,94)(H,78,89)(H,79,92)(H,80,91)(H,81,90)(H4,65,66,69)(H4,67,68,70)/t36-,41-,42-,43-,44-,45-,46+,47?,48-/m0/s1

Standard InChI Key:  MODCVXHJUKZBGK-GABXCANPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3632647

   ---

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: 1323.53

Molecular Weight (Monoisotopic): 1322.6996

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. Joshi AA, Murray TF, Aldrich JV..  (2015)  Structure-Activity Relationships of the Peptide Kappa Opioid Receptor Antagonist Zyklophin.,  58  (22): [PMID:26491810] [10.1021/jm501827k]

Source

Source(1):

• Scientific Literature