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Compounds
ALA345593

2-(9-methoxy-13-methyl-5,7-dioxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)ethyl cyanide

ID: ALA345593

Chembl Id: CHEMBL345593

PubChem CID: 476293

Max Phase: Preclinical

Molecular Formula: C25H18N4O3

Molecular Weight: 422.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCC#N)C(=O)NC3=O

Standard InChI: InChI=1S/C25H18N4O3/c1-28-16-7-4-3-6-14(16)18-20-21(25(31)27-24(20)30)19-15-12-13(32-2)8-9-17(15)29(11-5-10-26)23(19)22(18)28/h3-4,6-9,12H,5,11H2,1-2H3,(H,27,30,31)

Standard InChI Key: ZVNYZPSVRMHUSE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA345593
3-{7-Methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile

Associated Targets(Human)

MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)

Discover Target: MYLK

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

Associated Targets(non-human)

Prkca Protein kinase C (PKC) (359 Activities)

Discover Target: Prkca

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

PRKG1 cGMP-dependent protein kinase 1 alpha (35 Activities)

Discover Target: PRKG1

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

Blk Tyrosine-protein kinase BLK (38 Activities)

Discover Target: Blk

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 422.44	Molecular Weight (Monoisotopic): 422.1379	AlogP: 4.25	#Rotatable Bonds: 3
Polar Surface Area: 89.05	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.09	CX Basic pKa: ┄	CX LogP: 2.99	CX LogD: 2.91
Aromatic Rings: 5	Heavy Atoms: 32	QED Weighted: 0.44	Np Likeness Score: -0.33

References

1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C. (1995) Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties, 5 (1): [10.1016/0960-894X(94)00458-R]

Source

Source(1):

Scientific Literature