NA

ID: ALA4782684

PubChem CID: 162665195

Max Phase: Preclinical

Molecular Formula: C79H124N20O21

Molecular Weight: 1689.98

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@H]2CCCCNC(=O)C[C@@H](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/C79H124N20O21/c1-12-44(6)62-73(117)86-42-59(103)88-55(40-61(106)107)71(115)93-54(70(114)91-52(64(80)108)38-48-27-20-19-21-28-48)39-58(102)83-35-25-22-29-49(68(112)96-62)89-66(110)50(30-26-36-84-77(81)82)90-69(113)53(37-43(4)5)92-67(111)51(31-32-60(104)105)94-76(120)79(11)34-24-18-16-15-17-23-33-78(10,98-47(9)100)75(119)95-56(41-85-57(101)14-3)72(116)97-63(45(7)13-2)74(118)87-46(8)65(109)99-79/h14-16,19-21,27-28,43-46,49-56,62-63H,3,12-13,17-18,22-26,29-42H2,1-2,4-11H3,(H2,80,108)(H,83,102)(H,85,101)(H,86,117)(H,87,118)(H,88,103)(H,89,110)(H,90,113)(H,91,114)(H,92,111)(H,93,115)(H,94,120)(H,95,119)(H,96,112)(H,97,116)(H,98,100)(H,99,109)(H,104,105)(H,106,107)(H4,81,82,84)/b16-15+/t44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56?,62-,63-,78-,79-/m0/s1

Standard InChI Key:  UIHGXPLRLGWRAY-JKKHURIASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4782684

   ---

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: 1689.98

Molecular Weight (Monoisotopic): 1688.9250

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