ID: ALA4863950

Max Phase: Preclinical

Molecular Formula: C26H36N6O2

Molecular Weight: 464.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(Cc1ccccc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1

Standard InChI:  InChI=1S/C26H36N6O2/c1-2-31(19-20-10-4-3-5-11-20)26-28-18-22(24(30-26)29-21-12-6-7-13-21)25(34)27-15-9-17-32-16-8-14-23(32)33/h3-5,10-11,18,21H,2,6-9,12-17,19H2,1H3,(H,27,34)(H,28,29,30)

Standard InChI Key:  CYAAQTBNUBGUCL-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: 464.61

Molecular Weight (Monoisotopic): 464.2900

AlogP: 3.60

#Rotatable Bonds: 11

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.58

CX LogP: 3.60

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.49

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