7-(2-fluorophenyl)-4,5-dihydrospiro[benzo[c]azepine-1,1'-cyclohexan]-3(2H)-one

ID: ALA5274451

Chembl Id: CHEMBL5274451

Max Phase: Preclinical

Molecular Formula: C21H22FNO

Molecular Weight: 323.41

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1

Standard InChI:  InChI=1S/C21H22FNO/c22-19-7-3-2-6-17(19)15-8-10-18-16(14-15)9-11-20(24)23-21(18)12-4-1-5-13-21/h2-3,6-8,10,14H,1,4-5,9,11-13H2,(H,23,24)

Standard InChI Key:  FUUOPLKUAWRLLD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274451

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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: 323.41

Molecular Weight (Monoisotopic): 323.1685

AlogP: 4.71

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.52

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.15

References

1. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T..  (2022)  Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment.,  65  (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352]

Source

Source(1):

• Scientific Literature