2-((4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-acetamido-10,22,28-tris(4-aminobutyl)-31-sec-butyl-4-carbamoyl-13-(3-guanidinopropyl)-25-isobutyl-7-isopropyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-19-yl)acetic acid

ID: ALA5082292

PubChem CID: 166629561

Max Phase: Preclinical

Molecular Formula: C55H100N18O14S2

Molecular Weight: 1301.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C55H100N18O14S2/c1-8-31(6)44-54(87)68-35(17-10-13-21-57)49(82)69-37(24-29(2)3)51(84)67-34(16-9-12-20-56)48(81)70-38(25-42(76)77)46(79)63-26-41(75)65-33(19-15-23-62-55(60)61)47(80)66-36(18-11-14-22-58)50(83)72-43(30(4)5)53(86)71-39(45(59)78)27-88-89-28-40(52(85)73-44)64-32(7)74/h29-31,33-40,43-44H,8-28,56-58H2,1-7H3,(H2,59,78)(H,63,79)(H,64,74)(H,65,75)(H,66,80)(H,67,84)(H,68,87)(H,69,82)(H,70,81)(H,71,86)(H,72,83)(H,73,85)(H,76,77)(H4,60,61,62)/t31-,33-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1

Standard InChI Key:  QAGNUMXOEHBAMX-GAQBOOIPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5082292

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1301.65

Molecular Weight (Monoisotopic): 1300.7108

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. Russo L, Mascanzoni F, Farina B, Dolga AM, Monti A, Caporale A, Culmsee C, Fattorusso R, Ruvo M, Doti N..  (2021)  Design, Optimization, and Structural Characterization of an Apoptosis-Inducing Factor Peptide Targeting Human Cyclophilin A to Inhibit Apoptosis Inducing Factor-Mediated Cell Death.,  64  (15.0): [PMID:34338510] [10.1021/acs.jmedchem.1c00777]

Source

Source(1):

• Scientific Literature