ID: ALA4869810

Max Phase: Preclinical

Molecular Formula: C25H26Cl2N6O2

Molecular Weight: 513.43

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1Nc1ccccc1

Standard InChI:  InChI=1S/C25H26Cl2N6O2/c26-18-9-10-21(27)17(14-18)15-29-25-30-16-20(23(32-25)31-19-6-2-1-3-7-19)24(35)28-11-5-13-33-12-4-8-22(33)34/h1-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,(H,28,35)(H2,29,30,31,32)

Standard InChI Key:  SXFWYECNWTZAEC-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: 513.43

Molecular Weight (Monoisotopic): 512.1494

AlogP: 4.88

#Rotatable Bonds: 10

Polar Surface Area: 99.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 4.95

CX LogP: 5.08

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.82

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