(4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentyl]-(4-chlorophenyl)sulfonylamino]acetyl]amino]-3-phenylpropyl]methylsulfonylamino]acetyl]amino]-5-[[2-[[(1S)-1-[[[2-[[(1S)-5-amino-1-[[[2-[[(1S)-1-[[[2-[[(1S)-2-[(2-amino-2-oxoethyl)-methylsulfonyl-amino]-1-methylethyl]amino]-2-oxo-ethyl]isobutylsulfonylamino]methyl]-3-methylbutyl]amino]-2-oxoethyl]methylsulfonylamino]methyl]pentyl]amino]-2-oxoethyl]methylsulfonylamino]methyl]-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]methylsulfonylamino]pentanoic acid

ID: ALA4521951

PubChem CID: 155542925

Max Phase: Preclinical

Molecular Formula: C77H126ClN17O24S7

Molecular Weight: 1933.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C77H126ClN17O24S7/c1-53(2)33-63(83-57(8)96)44-95(126(118,119)67-29-26-60(78)27-30-67)51-76(103)87-65(35-58-21-15-14-16-22-58)41-92(123(12,112)113)47-73(100)85-62(28-31-77(104)105)40-91(122(11,110)111)49-75(102)88-66(36-59-37-81-69-25-18-17-24-68(59)69)42-93(124(13,114)115)46-72(99)84-61(23-19-20-32-79)39-90(121(10,108)109)48-74(101)86-64(34-54(3)4)43-94(125(116,117)52-55(5)6)50-71(98)82-56(7)38-89(45-70(80)97)120(9,106)107/h14-18,21-22,24-27,29-30,37,53-56,61-66,81H,19-20,23,28,31-36,38-52,79H2,1-13H3,(H2,80,97)(H,82,98)(H,83,96)(H,84,99)(H,85,100)(H,86,101)(H,87,103)(H,88,102)(H,104,105)/t56-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  HLACHACEIOQHPF-JFPIBWRESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521951

   ---

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: 1933.87

Molecular Weight (Monoisotopic): 1931.6895

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. Sang P, Shi Y, Lu J, Chen L, Yang L, Borcherds W, Abdulkadir S, Li Q, Daughdrill G, Chen J, Cai J..  (2020)  α-Helix-Mimicking Sulfono-γ-AApeptide Inhibitors for p53-MDM2/MDMX Protein-Protein Interactions.,  63  (3): [PMID:31971801] [10.1021/acs.jmedchem.9b00993]

Source

Source(1):

• Scientific Literature