ID: ALA4859213

Max Phase: Preclinical

Molecular Formula: C24H31BrN6O2

Molecular Weight: 515.46

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccccc2Br)nc1NC1CCCC1

Standard InChI:  InChI=1S/C24H31BrN6O2/c25-20-10-4-1-7-17(20)15-27-24-28-16-19(22(30-24)29-18-8-2-3-9-18)23(33)26-12-6-14-31-13-5-11-21(31)32/h1,4,7,10,16,18H,2-3,5-6,8-9,11-15H2,(H,26,33)(H2,27,28,29,30)

Standard InChI Key:  DVWAWTHIACXFGQ-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: 515.46

Molecular Weight (Monoisotopic): 514.1692

AlogP: 3.95

#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: 13.81

CX Basic pKa: 5.76

CX LogP: 3.37

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.52

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