ID: ALA4847568

Max Phase: Preclinical

Molecular Formula: C24H30Cl2N6O2

Molecular Weight: 505.45

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2Cl)nc1NC1CCCC1

Standard InChI: InChI=1S/C24H30Cl2N6O2/c25-17-9-8-16(20(26)13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)

Standard InChI Key: RUAVAAXWRAUNAC-UHFFFAOYSA-N

Associated Targets(Human)

Peripheral plasma membrane protein CASK 334 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Casein kinase I epsilon 1412 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Proto-oncogene tyrosine-protein kinase MER 2687 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tyrosine-protein kinase ABL 18331 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tyrosine-protein kinase receptor TYRO3 2906 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tyrosine-protein kinase receptor UFO 3469 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 505.45	Molecular Weight (Monoisotopic): 504.1807	AlogP: 4.49	#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: 3.81	CX LogD: 3.80
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.41	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]