5-bromo-5'-chloro-3'-(phenylamino)-1'H-spiro[indoline-3,2'-quinazoline]-2,4'(3'H)-dione

ID: ALA5266714

Chembl Id: CHEMBL5266714

Max Phase: Preclinical

Molecular Formula: C21H14BrClN4O2

Molecular Weight: 469.73

Names and Identifiers

Canonical SMILES:  O=C1c2c(Cl)cccc2NC2(C(=O)Nc3ccc(Br)cc32)N1Nc1ccccc1

Standard InChI:  InChI=1S/C21H14BrClN4O2/c22-12-9-10-16-14(11-12)21(20(29)24-16)25-17-8-4-7-15(23)18(17)19(28)27(21)26-13-5-2-1-3-6-13/h1-11,25-26H,(H,24,29)

Standard InChI Key:  ZUQQAUQEIWXCHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266714

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.73

Molecular Weight (Monoisotopic): 467.9989

AlogP: 4.80

#Rotatable Bonds: 2

Polar Surface Area: 73.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.94

CX Basic pKa:

CX LogP: 6.00

CX LogD: 5.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.72

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature