(6S,9S,12R)-N-[(1S)-1-[(2S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)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: ALA3634923

PubChem CID: 122196446

Max Phase: Preclinical

Molecular Formula: C59H93N23O12

Molecular Weight: 1316.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C59H93N23O12/c1-34(71-30-36-16-6-3-7-17-36)49(87)74-32-46(84)73-33-47(85)75-41(28-35-14-4-2-5-15-35)52(90)80-42-29-45(83)72-31-43(81-51(89)39(20-11-25-69-58(64)65)77-50(88)38(78-53(42)91)19-10-24-68-57(62)63)54(92)79-40(21-12-26-70-59(66)67)56(94)82-27-13-22-44(82)55(93)76-37(48(61)86)18-8-9-23-60/h2-7,14-17,34,37-44,71H,8-13,18-33,60H2,1H3,(H2,61,86)(H,72,83)(H,73,84)(H,74,87)(H,75,85)(H,76,93)(H,77,88)(H,78,91)(H,79,92)(H,80,90)(H,81,89)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t34-,37-,38-,39-,40-,41-,42+,43?,44-/m0/s1

Standard InChI Key:  JKUKHHJROPEKIJ-JDWXXHFVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3634923

   ---

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: 1316.54

Molecular Weight (Monoisotopic): 1315.7374

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