N-[3-(6-aminopyridazin-3-yl)prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridyl]-N-(4-fluorophenyl)acetamide

ID: ALA5187422

Chembl Id: CHEMBL5187422

PubChem CID: 165413021

Max Phase: Preclinical

Molecular Formula: C22H14F7N5O

Molecular Weight: 497.37

Names and Identifiers

Canonical SMILES:  Nc1ccc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)nn1

Standard InChI:  InChI=1S/C22H14F7N5O/c23-14-3-6-16(7-4-14)34(9-1-2-15-5-8-19(30)33-32-15)20(35)11-18-17(22(27,28)29)10-13(12-31-18)21(24,25)26/h3-8,10,12H,9,11H2,(H2,30,33)

Standard InChI Key:  LHFFKHVGAKIDNO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187422

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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: 497.37

Molecular Weight (Monoisotopic): 497.1087

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 85.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.23

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.30

References

1. Bubenik M, Mader P, Mochirian P, Vallée F, Clark J, Truchon JF, Perryman AL, Pau V, Kurinov I, Zahn KE, Leclaire ME, Papp R, Mathieu MC, Hamel M, Duffy NM, Godbout C, Casas-Selves M, Falgueyret JP, Baruah PS, Nicolas O, Stocco R, Poirier H, Martino G, Fortin AB, Roulston A, Chefson A, Dorich S, St-Onge M, Patel P, Pellerin C, Ciblat S, Pinter T, Barabé F, El Bakkouri M, Parikh P, Gervais C, Sfeir A, Mamane Y, Morris SJ, Black WC, Sicheri F, Gallant M..  (2022)  Identification of RP-6685, an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Polθ.,  65  (19.0): [PMID:36126059] [10.1021/acs.jmedchem.2c00998]

Source

Source(1):

• Scientific Literature