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Compounds
ALA4166130

4-(4-Fluoro-3-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzyl)-phthalazin-1(2H)-one

ID: ALA4166130

PubChem CID: 145956133

Max Phase: Preclinical

Molecular Formula: C21H19FN4O2

Molecular Weight: 378.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(CNC2)C1

Standard InChI: InChI=1S/C21H19FN4O2/c22-17-6-5-13(7-16(17)20(28)26-11-21(12-26)9-23-10-21)8-18-14-3-1-2-4-15(14)19(27)25-24-18/h1-7,23H,8-12H2,(H,25,27)

Standard InChI Key: PGEHQMBBDVCZBC-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   19.3663   -6.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5768   -7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3651   -7.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1546   -6.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7022   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7010   -4.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4091   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4073   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1159   -3.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1193   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8277   -5.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5374   -4.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5340   -3.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8210   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8165   -2.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8300   -5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5388   -6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385   -7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -7.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9540   -7.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9492   -6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2406   -5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6634   -7.5099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6543   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3646   -6.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6492   -5.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5781   -7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1497   -6.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7 10  2  0
  9  8  2  0
  8  5  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 27  1  1  0
  1 28  1  0
 28 25  1  0
M  END

Alternative Forms

Parent:

ALA4166130
---

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

MEF (1005 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 378.41	Molecular Weight (Monoisotopic): 378.1492	AlogP: 1.70	#Rotatable Bonds: 3
Polar Surface Area: 78.09	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.25	CX Basic pKa: 9.65	CX LogP: 0.74	CX LogD: -1.18
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.73	Np Likeness Score: -1.26

References

1. Reilly SW, Puentes LN, Wilson K, Hsieh CJ, Weng CC, Makvandi M, Mach RH.. (2018) Examination of Diazaspiro Cores as Piperazine Bioisosteres in the Olaparib Framework Shows Reduced DNA Damage and Cytotoxicity., 61 (12): [PMID:29856625] [10.1021/acs.jmedchem.8b00576]

Source

Source(1):

Scientific Literature

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