5'-iodo-4-methylene-3,4-dihydro-5H-spiro[furan-2,3'-indoline]-2',5-dione

ID: ALA3823834

Chembl Id: CHEMBL3823834

PubChem CID: 127051744

Max Phase: Preclinical

Molecular Formula: C12H8INO3

Molecular Weight: 341.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CC2(OC1=O)C(=O)Nc1ccc(I)cc12

Standard InChI:  InChI=1S/C12H8INO3/c1-6-5-12(17-10(6)15)8-4-7(13)2-3-9(8)14-11(12)16/h2-4H,1,5H2,(H,14,16)

Standard InChI Key:  LRSPFPGAYHPQNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3823834

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.10

Molecular Weight (Monoisotopic): 340.9549

AlogP: 1.94

#Rotatable Bonds: ┄

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.98

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: 0.39

References

1. Rana S, Blowers EC, Tebbe C, Contreras JI, Radhakrishnan P, Kizhake S, Zhou T, Rajule RN, Arnst JL, Munkarah AR, Rattan R, Natarajan A..  (2016)  Isatin Derived Spirocyclic Analogues with α-Methylene-γ-butyrolactone as Anticancer Agents: A Structure-Activity Relationship Study.,  59  (10): [PMID:27077228] [10.1021/acs.jmedchem.6b00400]

2. Pathirage R, Favrot L, Petit C, Yamsek M, Singh S, Mallareddy JR, Rana S, Natarajan A, Ronning DR..  (2023)  Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding.,  14  (5): [PMID:37252106] [10.1039/d3md00058c]

Source

Source(1):

• Scientific Literature