(2S,4S)-1-(3-Cyano-4-(trifluoromethyl)pyridin-2-yl)-4-hydroxy-N-methyl-N-(m-tolyl)pyrrolidine-2-carboxamide

ID: ALA5169944

Chembl Id: CHEMBL5169944

PubChem CID: 156077054

Max Phase: Preclinical

Molecular Formula: C20H19F3N4O2

Molecular Weight: 404.39

Names and Identifiers

Canonical SMILES:  Cc1cccc(N(C)C(=O)[C@@H]2C[C@H](O)CN2c2nccc(C(F)(F)F)c2C#N)c1

Standard InChI:  InChI=1S/C20H19F3N4O2/c1-12-4-3-5-13(8-12)26(2)19(29)17-9-14(28)11-27(17)18-15(10-24)16(6-7-25-18)20(21,22)23/h3-8,14,17,28H,9,11H2,1-2H3/t14-,17-/m0/s1

Standard InChI Key:  FJCFEQHTVHYJCF-YOEHRIQHSA-N

Alternative Forms

1. Parent:

   

   ALA5169944

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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: 404.39

Molecular Weight (Monoisotopic): 404.1460

AlogP: 2.88

#Rotatable Bonds: 3

Polar Surface Area: 80.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 2.41

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.85

Np Likeness Score: -1.30

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