ID: ALA4446338

Max Phase: Preclinical

Molecular Formula: C31H29N7O2

Molecular Weight: 531.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1

Standard InChI:  InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+

Standard InChI Key:  MJJJRRMQCUUKEO-IZZDOVSWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 531.62

Molecular Weight (Monoisotopic): 531.2383

AlogP: 5.68

#Rotatable Bonds: 9

Polar Surface Area: 115.04

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.82

CX Basic pKa: 8.81

CX LogP: 5.12

CX LogD: 3.70

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -1.04

References

1. Manz TD, Sivakumaren SC, Yasgar A, Hall MD, Davis MI, Seo HS, Card JD, Ficarro SB, Shim H, Marto JA, Dhe-Paganon S, Sasaki AT, Boxer MB, Simeonov A, Cantley LC, Shen M, Zhang T, Ferguson FM, Gray NS..  (2020)  Structure-Activity Relationship Study of Covalent Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.,  11  (3): [PMID:32184968] [10.1021/acsmedchemlett.9b00402]

2. Manz TD, Sivakumaren SC, Ferguson FM, Zhang T, Yasgar A, Seo HS, Ficarro SB, Card JD, Shim H, Miduturu CV, Simeonov A, Shen M, Marto JA, Dhe-Paganon S, Hall MD, Cantley LC, Gray NS..  (2020)  Discovery and Structure-Activity Relationship Study of (Z)-5-Methylenethiazolidin-4-one Derivatives as Potent and Selective Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.,  63  (9): [PMID:32298120] [10.1021/acs.jmedchem.0c00227]

3. Boffey HK, Rooney TPC, Willems HMG, Edwards S, Green C, Howard T, Ogg D, Romero T, Scott DE, Winpenny D, Duce J, Skidmore J, Clarke JH, Andrews SP..  (2022)  Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase γ Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode.,  65  (4.0): [PMID:35148092] [10.1021/acs.jmedchem.1c01819]

4. Willems HMG, Edwards S, Boffey HK, Chawner SJ, Green C, Romero T, Winpenny D, Skidmore J, Clarke JH, Andrews SP..  (2023)  Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor.,  14  (5): [PMID:37252102] [10.1039/d3md00039g]

Source

Source(1):

• Scientific Literature