Rac-N-((1,3-Dioxolan-2-yl)methyl)-3-(2-(cyclopropanecarboxamido)pyridin-4-yl)-N-methyl-5-(phenylamino)benzamide

ID: ALA5206569

Chembl Id: CHEMBL5206569

PubChem CID: 168296527

Max Phase: Preclinical

Molecular Formula: C27H28N4O4

Molecular Weight: 472.55

Names and Identifiers

Canonical SMILES:  CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1

Standard InChI:  InChI=1S/C27H28N4O4/c1-31(17-25-34-11-12-35-25)27(33)21-13-20(14-23(15-21)29-22-5-3-2-4-6-22)19-9-10-28-24(16-19)30-26(32)18-7-8-18/h2-6,9-10,13-16,18,25,29H,7-8,11-12,17H2,1H3,(H,28,30,32)

Standard InChI Key:  HHHPAIPLLVZZFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206569

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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: 472.55

Molecular Weight (Monoisotopic): 472.2111

AlogP: 4.29

#Rotatable Bonds: 8

Polar Surface Area: 92.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.00

CX Basic pKa: 3.97

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.44

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