2-((4-chlorobenzyl)thio)-3-ethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

ID: ALA5290836

Chembl Id: CHEMBL5290836

Max Phase: Preclinical

Molecular Formula: C26H27ClN2OS

Molecular Weight: 451.04

Names and Identifiers

Canonical SMILES:  CCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C26H27ClN2OS/c1-2-29-24(30)22-23(28-25(29)31-17-18-10-12-20(27)13-11-18)21-9-5-4-8-19(21)16-26(22)14-6-3-7-15-26/h4-5,8-13H,2-3,6-7,14-17H2,1H3

Standard InChI Key:  YDSUQOASQHRGEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290836

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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: 451.04

Molecular Weight (Monoisotopic): 450.1533

AlogP: 6.63

#Rotatable Bonds: 4

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.35

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature