(S)-2-((3-Cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl)amino)-N-ethyl-3-hydroxy-N-(m-tolyl)propanamide

ID: ALA5174548

Chembl Id: CHEMBL5174548

PubChem CID: 168276045

Max Phase: Preclinical

Molecular Formula: C20H21F3N4O2

Molecular Weight: 406.41

Names and Identifiers

Canonical SMILES:  CCN(C(=O)[C@H](CO)Nc1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1

Standard InChI:  InChI=1S/C20H21F3N4O2/c1-4-27(14-7-5-6-12(2)8-14)19(29)17(11-28)26-18-15(10-24)16(20(21,22)23)9-13(3)25-18/h5-9,17,28H,4,11H2,1-3H3,(H,25,26)/t17-/m0/s1

Standard InChI Key:  PHGQUTFYDJOQBD-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5174548

   ---

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: 406.41

Molecular Weight (Monoisotopic): 406.1617

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.32

CX Basic pKa: 3.32

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: -1.58

References

1. Stockley ML, Ferdinand A, Benedetti G, Blencowe P, Boyd SM, Calder M, Charles MD, Edwardes LV, Ekwuru T, Finch H, Galbiati A, Geo L, Grande D, Grinkevich V, Holliday ND, Krajewski WW, MacDonald E, Majithiya JB, McCarron H, McWhirter CL, Patel V, Pedder C, Rajendra E, Ranzani M, Rigoreau LJM, Robinson HMR, Schaedler T, Sirina J, Smith GCM, Swarbrick ME, Turnbull AP, Willis S, Heald RA..  (2022)  Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.,  65  (20.0): [PMID:36200480] [10.1021/acs.jmedchem.2c01142]

Source

Source(1):

• Scientific Literature