cis-2-(1-(2-Aminothieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl)-4-(3,4-difluorophenyl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one

ID: ALA4518935

PubChem CID: 155541459

Max Phase: Preclinical

Molecular Formula: C25H24F2N6OS

Molecular Weight: 494.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)c2ccsc2n1

Standard InChI:  InChI=1S/C25H24F2N6OS/c26-19-6-5-14(13-20(19)27)21-16-3-1-2-4-17(16)24(34)33(31-21)15-7-10-32(11-8-15)22-18-9-12-35-23(18)30-25(28)29-22/h1-2,5-6,9,12-13,15-17H,3-4,7-8,10-11H2,(H2,28,29,30)/t16-,17+/m0/s1

Standard InChI Key:  BIUDBARWGBKKPN-DLBZAZTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4518935

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.57

Molecular Weight (Monoisotopic): 494.1700

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 87.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 4.34

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.47

References

1. Salado IG, Singh AK, Moreno-Cinos C, Sakaine G, Siderius M, Van der Veken P, Matheeussen A, van der Meer T, Sadek P, Gul S, Maes L, Sterk GJ, Leurs R, Brown D, Augustyns K..  (2020)  Lead Optimization of Phthalazinone Phosphodiesterase Inhibitors as Novel Antitrypanosomal Compounds.,  63  (7): [PMID:32196340] [10.1021/acs.jmedchem.9b00985]

Source

Source(1):

• Scientific Literature