(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(allylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-1-[(2S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]-6,9-bis(3-guanidinopropyl)-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

ID: ALA3634919

PubChem CID: 122196442

Max Phase: Preclinical

Molecular Formula: C61H95N23O13

Molecular Weight: 1358.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN[C@@H](Cc1ccc(O)cc1)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/C61H95N23O13/c1-2-24-70-42(29-36-19-21-37(85)22-20-36)51(90)76-33-48(87)75-34-49(88)77-43(30-35-12-4-3-5-13-35)54(93)82-44-31-47(86)74-32-45(83-53(92)40(16-9-26-72-60(66)67)79-52(91)39(80-55(44)94)15-8-25-71-59(64)65)56(95)81-41(17-10-27-73-61(68)69)58(97)84-28-11-18-46(84)57(96)78-38(50(63)89)14-6-7-23-62/h2-5,12-13,19-22,38-46,70,85H,1,6-11,14-18,23-34,62H2,(H2,63,89)(H,74,86)(H,75,87)(H,76,90)(H,77,88)(H,78,96)(H,79,91)(H,80,94)(H,81,95)(H,82,93)(H,83,92)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)/t38-,39-,40-,41-,42-,43-,44+,45?,46-/m0/s1

Standard InChI Key:  RCMRBPMJEBCLQL-GOJVXQPUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3634919

   ---

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: 1358.58

Molecular Weight (Monoisotopic): 1357.7480

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