(2'R,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-N-((1s,3R)-3-hydroxy-3-methylcyclobutyl)-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide

ID: ALA4537250

PubChem CID: 155548608

Max Phase: Preclinical

Molecular Formula: C28H32Cl2FN3O3

Molecular Weight: 548.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C[C@H]1NC(C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12

Standard InChI:  InChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)33-25(28)36)21(16-6-5-7-18(30)22(16)31)23(34-20)24(35)32-15-11-27(4,37)12-15/h5-10,15,20-21,23,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,20-,21+,23?,27+,28+/m1/s1

Standard InChI Key:  MZBOZBMARIQZGX-OZSDUJMASA-N

Molfile:  

 
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   26.0195  -12.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6670  -13.3590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.6174  -11.4423    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4537250

   ---

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: 548.49

Molecular Weight (Monoisotopic): 547.1805

AlogP: 4.91

#Rotatable Bonds: 4

Polar Surface Area: 90.46

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.88

CX Basic pKa: 8.99

CX LogP: 4.33

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.15

References

1. Liu Y, Wang X, Wang G, Yang Y, Yuan Y, Ouyang L..  (2019)  The past, present and future of potential small-molecule drugs targeting p53-MDM2/MDMX for cancer therapy.,  176  [PMID:31100649] [10.1016/j.ejmech.2019.05.018]

Source

Source(1):

• Scientific Literature