N-(2-chlorophenyl)-2-((3-ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)thio)acetamide

ID: ALA5270214

Max Phase: Preclinical

Molecular Formula: C27H28ClN3O2S

Molecular Weight: 494.06

Names and Identifiers

Canonical SMILES:  CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C27H28ClN3O2S/c1-2-31-25(33)23-24(19-11-5-4-10-18(19)16-27(23)14-8-3-9-15-27)30-26(31)34-17-22(32)29-21-13-7-6-12-20(21)28/h4-7,10-13H,2-3,8-9,14-17H2,1H3,(H,29,32)

Standard InChI Key:  REKHMPHJZSGSLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.4242   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 23  2  0
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 34 33  1  0
 22 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5270214

   ---

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: 494.06

Molecular Weight (Monoisotopic): 493.1591

AlogP: 6.07

#Rotatable Bonds: 5

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: ┄

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.70

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