2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide

ID: ALA2315283

Chembl Id: CHEMBL2315283

PubChem CID: 71552341

Max Phase: Preclinical

Molecular Formula: C23H21N3O3

Molecular Weight: 387.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O

Standard InChI:  InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)

Standard InChI Key:  GMQDVIPGHXODOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2315283

   2-(3-Methyl-4-Oxo-3,4-Dihydrophthalazin-1-Yl)-N-(6,7,8,9-Tetrahydrodibenzo[b,D]furan-2-Yl)acetamide

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

Calculated Properties

Molecular Weight: 387.44

Molecular Weight (Monoisotopic): 387.1583

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 77.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.49

References

1. Johnson CR, Gorla SK, Kavitha M, Zhang M, Liu X, Striepen B, Mead JR, Cuny GD, Hedstrom L..  (2013)  Phthalazinone inhibitors of inosine-5'-monophosphate dehydrogenase from Cryptosporidium parvum.,  23  (4): [PMID:23324406] [10.1016/j.bmcl.2012.12.037]

2. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L..  (2014)  Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents.,  5  (8): [PMID:25147601] [10.1021/ml500203p]

Source

Source(1):

• Scientific Literature