(4aS,8aR)-4-(4-(Difluoromethoxy)-3-hydroxyphenyl)-2-(1-(thieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one

ID: ALA4540755

Chembl Id: CHEMBL4540755

PubChem CID: 155549986

Max Phase: Preclinical

Molecular Formula: C26H25F2N5O3S

Molecular Weight: 525.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(OC(F)F)c(O)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1

Standard InChI:  InChI=1S/C26H25F2N5O3S/c27-26(28)36-21-6-5-15(13-20(21)34)22-17-3-1-2-4-18(17)25(35)33(31-22)16-7-10-32(11-8-16)24-23-19(9-12-37-23)29-14-30-24/h1-2,5-6,9,12-14,16-18,26,34H,3-4,7-8,10-11H2/t17-,18+/m0/s1

Standard InChI Key:  YEEAFNDWAFOFRD-ZWKOTPCHSA-N

Alternative Forms

1. Parent:

   

   ALA4540755

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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: 525.58

Molecular Weight (Monoisotopic): 525.1646

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 91.15

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.31

CX Basic pKa: 3.99

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.14

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