ID: ALA4878074

Max Phase: Preclinical

Molecular Formula: C24H31BrN6O3

Molecular Weight: 531.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)c(Br)c1

Standard InChI:  InChI=1S/C24H31BrN6O3/c1-16-7-8-17(20(25)13-16)14-27-23-28-15-19(21(30-23)29-18-5-2-3-6-18)22(32)26-9-4-10-31-11-12-34-24(31)33/h7-8,13,15,18H,2-6,9-12,14H2,1H3,(H,26,32)(H2,27,28,29,30)

Standard InChI Key:  GNFDMMCYNPIMKG-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: 531.46

Molecular Weight (Monoisotopic): 530.1641

AlogP: 4.09

#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: 4.11

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.71

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