ID: ALA5202114

Max Phase: Preclinical

Molecular Formula: C26H26N4O4

Molecular Weight: 458.52

Representations

Canonical SMILES:  O=C(NCC1OCCO1)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1

Standard InChI:  InChI=1S/C26H26N4O4/c31-25(28-16-24-33-10-11-34-24)20-12-19(13-22(14-20)29-21-4-2-1-3-5-21)18-8-9-27-23(15-18)30-26(32)17-6-7-17/h1-5,8-9,12-15,17,24,29H,6-7,10-11,16H2,(H,28,31)(H,27,30,32)

Standard InChI Key:  JUGCUTKZAGWRQX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 458.52

Molecular Weight (Monoisotopic): 458.1954

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 101.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.00

CX Basic pKa: 3.97

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.31

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