NA

ID: ALA4791348

PubChem CID: 162671301

Max Phase: Preclinical

Molecular Formula: C83H131N19O20

Molecular Weight: 1715.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]2(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C83H131N19O20/c1-14-49(6)64-73(117)89-47-61(105)91-58(45-63(108)109)72(116)102-82(12,77(121)95-56(66(84)110)44-53-33-26-25-27-34-53)40-30-23-19-20-24-31-41-83(13,78(122)98-64)101-71(115)54(35-32-42-87-79(85)86)92-69(113)57(43-48(4)5)93-68(112)55(36-37-62(106)107)94-76(120)81(11)39-29-22-18-17-21-28-38-80(10,99-52(9)103)75(119)96-59(46-88-60(104)16-3)70(114)97-65(50(7)15-2)74(118)90-51(8)67(111)100-81/h16-20,25-27,33-34,48-51,54-59,64-65H,3,14-15,21-24,28-32,35-47H2,1-2,4-13H3,(H2,84,110)(H,88,104)(H,89,117)(H,90,118)(H,91,105)(H,92,113)(H,93,112)(H,94,120)(H,95,121)(H,96,119)(H,97,114)(H,98,122)(H,99,103)(H,100,111)(H,101,115)(H,102,116)(H,106,107)(H,108,109)(H4,85,86,87)/b18-17+,20-19+/t49-,50-,51-,54-,55-,56-,57-,58-,59?,64-,65-,80-,81-,82-,83-/m0/s1

Standard InChI Key:  IBTRCLBRWLEXOC-FHFKDPIJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791348

   ---

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: 1715.07

Molecular Weight (Monoisotopic): 1713.9818

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. D de Araujo A,Lim J,Wu KC,Xiang Y,Good AC,Skerlj R,Fairlie DP.  (2018)  Bicyclic Helical Peptides as Dual Inhibitors Selective for Bcl2A1 and Mcl-1 Proteins.,  61  (7.0): [PMID:29584430] [10.1021/acs.jmedchem.8b00010]

Source

Source(1):

• Scientific Literature