5-(4-(pyrrolidin-1-ylmethyl)phenyl)-2,3,4,6-tetrahydro-1H-indeno[7,1-cd]azepin-1-one

ID: ALA5284183

Chembl Id: CHEMBL5284183

Max Phase: Preclinical

Molecular Formula: C23H24N2O

Molecular Weight: 344.46

Names and Identifiers

Canonical SMILES:  O=C1NCCC2=C(c3ccc(CN4CCCC4)cc3)Cc3cccc1c32

Standard InChI:  InChI=1S/C23H24N2O/c26-23-20-5-3-4-18-14-21(19(22(18)20)10-11-24-23)17-8-6-16(7-9-17)15-25-12-1-2-13-25/h3-9H,1-2,10-15H2,(H,24,26)

Standard InChI Key:  JPQCKWJQFVVFBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284183

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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: 344.46

Molecular Weight (Monoisotopic): 344.1889

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.29

CX LogP: 3.46

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.92

Np Likeness Score: -0.13

References

1. Zhao Y, Zhang LX, Jiang T, Long J, Ma ZY, Lu AP, Cheng Y, Cao DS..  (2020)  The ups and downs of Poly(ADP-ribose) Polymerase-1 inhibitors in cancer therapy-Current progress and future direction.,  203  [PMID:32717529] [10.1016/j.ejmech.2020.112570]

Source

Source(1):

• Scientific Literature