ID: ALA4856516

Max Phase: Preclinical

Molecular Formula: C24H30F2N6O2

Molecular Weight: 472.54

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(F)ccc2F)nc1NC1CCCC1

Standard InChI:  InChI=1S/C24H30F2N6O2/c25-17-8-9-20(26)16(13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)

Standard InChI Key:  CGCYACANDHXNLI-UHFFFAOYSA-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: 472.54

Molecular Weight (Monoisotopic): 472.2398

AlogP: 3.46

#Rotatable Bonds: 10

Polar Surface Area: 99.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa: 5.76

CX LogP: 2.89

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.83

References

1. Russ N, Schröder M, Berger BT, Mandel S, Aydogan Y, Mauer S, Pohl C, Drewry DH, Chaikuad A, Müller S, Knapp S..  (2021)  Design and Development of a Chemical Probe for Pseudokinase Ca²⁺/calmodulin-Dependent Ser/Thr Kinase.,  64  (19.0): [PMID:34543009] [10.1021/acs.jmedchem.1c00845]

Source

Source(1):

• Scientific Literature