Rac-N-(4-(3-acetamido-5-(phenylamino)phenyl)pyridin-2-yl)tetrahydro-2H-pyran-4-carboxamide

ID: ALA5191668

Chembl Id: CHEMBL5191668

PubChem CID: 11774751

Max Phase: Preclinical

Molecular Formula: C25H26N4O3

Molecular Weight: 430.51

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1

Standard InChI:  InChI=1S/C25H26N4O3/c1-17(30)27-22-13-20(14-23(16-22)28-21-5-3-2-4-6-21)19-7-10-26-24(15-19)29-25(31)18-8-11-32-12-9-18/h2-7,10,13-16,18,28H,8-9,11-12H2,1H3,(H,27,30)(H,26,29,31)

Standard InChI Key:  FHFQXWQTCMHWQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191668

   N-[4-(3-acetamido-5-anilinophenyl)pyridin-2-yl]oxane-4-carboxamide

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: 430.51

Molecular Weight (Monoisotopic): 430.2005

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 92.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.00

CX Basic pKa: 3.99

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.27

References

1. Andrews DM, Cartic S, Cosulich S, Divecha N, Faulder P, Flemington V, Kern O, Kettle JG, MacDonald E, McKelvie J, Pike KG, Roberts B, Rowlinson R, Smith JM, Stockley M, Swarbrick ME, Treinies I, Waring MJ..  (2022)  Identification and optimization of a novel series of selective PIP5K inhibitors.,  54  [PMID:34922306] [10.1016/j.bmc.2021.116557]

Source

Source(1):

• Scientific Literature