NA

ID: ALA4747465

PubChem CID: 162650147

Max Phase: Preclinical

Molecular Formula: C75H117N21O22

Molecular Weight: 1664.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)NCC1NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)C[C@@H](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/C75H117N21O22/c1-10-39(6)60-73(117)83-37-57(101)86-52(35-59(104)105)71(115)93-51(70(114)90-48(62(76)106)32-43-21-14-13-15-22-43)34-56(100)80-29-19-17-24-45(67(111)95-60)87-65(109)46(25-20-30-81-75(77)78)88-68(112)49(31-38(4)5)92-66(110)47(26-27-58(102)103)89-69(113)50-33-55(99)79-28-18-16-23-44(85-42(9)97)64(108)94-53(36-82-54(98)12-3)72(116)96-61(40(7)11-2)74(118)84-41(8)63(107)91-50/h12-15,21-22,38-41,44-53,60-61H,3,10-11,16-20,23-37H2,1-2,4-9H3,(H2,76,106)(H,79,99)(H,80,100)(H,82,98)(H,83,117)(H,84,118)(H,85,97)(H,86,101)(H,87,109)(H,88,112)(H,89,113)(H,90,114)(H,91,107)(H,92,110)(H,93,115)(H,94,108)(H,95,111)(H,96,116)(H,102,103)(H,104,105)(H4,77,78,81)/t39-,40-,41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53?,60-,61-/m0/s1

Standard InChI Key:  NCAPDVHCWFIPPZ-ZJWAASNJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4747465

   ---

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: 1664.89

Molecular Weight (Monoisotopic): 1663.8682

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