ID: ALA4848648

Max Phase: Preclinical

Molecular Formula: C25H33BrN6O3

Molecular Weight: 545.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)c(Br)c1

Standard InChI:  InChI=1S/C25H33BrN6O3/c1-17-8-9-18(21(26)14-17)15-28-24-29-16-20(22(31-24)30-19-6-3-2-4-7-19)23(33)27-10-5-11-32-12-13-35-25(32)34/h8-9,14,16,19H,2-7,10-13,15H2,1H3,(H,27,33)(H2,28,29,30,31)

Standard InChI Key:  PZUOZQCLEYDMAB-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: 545.48

Molecular Weight (Monoisotopic): 544.1798

AlogP: 4.48

#Rotatable Bonds: 10

Polar Surface Area: 108.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa: 5.76

CX LogP: 4.55

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.67

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