(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)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-6,9-bis(3-guanidinopropyl)-2-methyl-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

ID: ALA3634928

PubChem CID: 122196452

Max Phase: Preclinical

Molecular Formula: C66H99N23O13

Molecular Weight: 1422.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1NC(=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)NC1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C66H99N23O13/c1-38-54(62(101)86-46(21-12-30-77-66(73)74)63(102)89-31-13-22-50(89)61(100)83-43(55(68)94)18-8-9-27-67)88-58(97)45(20-11-29-76-65(71)72)84-57(96)44(19-10-28-75-64(69)70)85-60(99)49(34-51(91)81-38)87-59(98)48(33-39-14-4-2-5-15-39)82-53(93)37-79-52(92)36-80-56(95)47(32-40-23-25-42(90)26-24-40)78-35-41-16-6-3-7-17-41/h2-7,14-17,23-26,38,43-50,54,78,90H,8-13,18-22,27-37,67H2,1H3,(H2,68,94)(H,79,92)(H,80,95)(H,81,91)(H,82,93)(H,83,100)(H,84,96)(H,85,99)(H,86,101)(H,87,98)(H,88,97)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t38?,43-,44-,45-,46-,47-,48-,49+,50-,54?/m0/s1

Standard InChI Key:  NPCXBKMCSQEOHX-MMEIRKFDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3634928

   ---

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: 1422.67

Molecular Weight (Monoisotopic): 1421.7793

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