(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-(cyclopropylmethylamino)-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: ALA3634920

PubChem CID: 122196443

Max Phase: Preclinical

Molecular Formula: C62H97N23O13

Molecular Weight: 1372.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCC2CC2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C62H97N23O13/c63-23-5-4-12-39(51(64)90)79-58(97)47-16-9-27-85(47)59(98)42(15-8-26-73-62(69)70)82-57(96)46-32-75-48(87)30-45(56(95)81-40(13-6-24-71-60(65)66)53(92)80-41(54(93)84-46)14-7-25-72-61(67)68)83-55(94)44(29-35-10-2-1-3-11-35)78-50(89)34-76-49(88)33-77-52(91)43(74-31-37-17-18-37)28-36-19-21-38(86)22-20-36/h1-3,10-11,19-22,37,39-47,74,86H,4-9,12-18,23-34,63H2,(H2,64,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,97)(H,80,92)(H,81,95)(H,82,96)(H,83,94)(H,84,93)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t39-,40-,41-,42-,43-,44-,45+,46?,47-/m0/s1

Standard InChI Key:  CKVCQIQNFCFSBW-KWBGLVKESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3634920

   ---

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: 1372.61

Molecular Weight (Monoisotopic): 1371.7636

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