ID: ALA4876870

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N6O2

Molecular Weight: 477.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CC1

Standard InChI:  InChI=1S/C22H26Cl2N6O2/c23-15-4-7-18(24)14(11-15)12-26-22-27-13-17(20(29-22)28-16-5-6-16)21(32)25-8-2-10-30-9-1-3-19(30)31/h4,7,11,13,16H,1-3,5-6,8-10,12H2,(H,25,32)(H2,26,27,28,29)

Standard InChI Key:  QWINAFZLCXMYIY-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: 477.40

Molecular Weight (Monoisotopic): 476.1494

AlogP: 3.71

#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: 13.81

CX Basic pKa: 5.76

CX LogP: 2.92

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.86

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