NA

ID: ALA4740212

PubChem CID: 162645195

Max Phase: Preclinical

Molecular Formula: C80H128N20O21

Molecular Weight: 1706.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCC(NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)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@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C80H128N20O21/c1-14-44(7)62-73(117)87-42-59(104)90-55(40-61(107)108)72(116)100-79(12,76(120)96-53(65(82)109)39-49-28-23-22-24-29-49)35-25-20-18-19-21-26-36-80(13,77(121)98-62)99-71(115)50(30-27-37-85-78(83)84)92-69(113)54(38-43(5)6)94-68(112)52(32-34-60(105)106)93-67(111)51(31-33-57(81)102)91-66(110)47(10)88-74(118)64(46(9)16-3)97-70(114)56(41-86-58(103)17-4)95-75(119)63(45(8)15-2)89-48(11)101/h17-19,22-24,28-29,43-47,50-56,62-64H,4,14-16,20-21,25-27,30-42H2,1-3,5-13H3,(H2,81,102)(H2,82,109)(H,86,103)(H,87,117)(H,88,118)(H,89,101)(H,90,104)(H,91,110)(H,92,113)(H,93,111)(H,94,112)(H,95,119)(H,96,120)(H,97,114)(H,98,121)(H,99,115)(H,100,116)(H,105,106)(H,107,108)(H4,83,84,85)/b19-18+/t44-,45-,46-,47-,50-,51-,52-,53-,54-,55-,56?,62-,63-,64-,79-,80-/m0/s1

Standard InChI Key:  IQRCBNCNTIDZQV-IMXCUJBUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740212

   ---

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: 1706.02

Molecular Weight (Monoisotopic): 1704.9563

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