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

ID: ALA3634924

PubChem CID: 122196447

Max Phase: Preclinical

Molecular Formula: C59H93N23O13

Molecular Weight: 1332.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)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/C59H93N23O13/c1-33(75-47(86)32-73-46(85)31-74-50(89)41(27-34-18-20-36(83)21-19-34)71-29-35-11-3-2-4-12-35)49(88)80-42-28-45(84)72-30-43(81-52(91)39(15-8-24-69-58(64)65)77-51(90)38(78-53(42)92)14-7-23-68-57(62)63)54(93)79-40(16-9-25-70-59(66)67)56(95)82-26-10-17-44(82)55(94)76-37(48(61)87)13-5-6-22-60/h2-4,11-12,18-21,33,37-44,71,83H,5-10,13-17,22-32,60H2,1H3,(H2,61,87)(H,72,84)(H,73,85)(H,74,89)(H,75,86)(H,76,94)(H,77,90)(H,78,92)(H,79,93)(H,80,88)(H,81,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t33-,37-,38-,39-,40-,41-,42+,43?,44-/m0/s1

Standard InChI Key:  KCZWPZBREYCSQW-PRJPWVFISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3634924

   ---

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: 1332.54

Molecular Weight (Monoisotopic): 1331.7323

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