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Compounds
ALA1809041

(6aR,9R)-N-phenyl-4-(2-(piperidin-1-yl)ethyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7(4H)-carboxamide

ID: ALA1809041

Chembl Id: CHEMBL1809041

PubChem CID: 56660102

Max Phase: Preclinical

Molecular Formula: C33H39N5O2

Molecular Weight: 537.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1

Standard InChI: InChI=1S/C33H39N5O2/c39-32(36-16-7-8-17-36)25-20-28-27-12-9-13-29-31(27)24(22-37(29)19-18-35-14-5-2-6-15-35)21-30(28)38(23-25)33(40)34-26-10-3-1-4-11-26/h1,3-4,9-13,20,22,25,30H,2,5-8,14-19,21,23H2,(H,34,40)/t25-,30-/m1/s1

Standard InChI Key: OQNANQNEGMGLHS-FYBSXPHGSA-N

Alternative Forms

Parent:

ALA1809041
(6aR,9R)-N-phenyl-4-(2-piperidin-1-ylethyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

Associated Targets(Human)

CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)

Discover Target: CXCR3

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

Associated Targets(non-human)

Cxcr3 C-X-C chemokine receptor type 3 (96 Activities)

Discover Target: Cxcr3

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

Cxcr3 C-X-C chemokine receptor type 3 (21 Activities)

Discover Target: Cxcr3

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: 537.71	Molecular Weight (Monoisotopic): 537.3104	AlogP: 5.22	#Rotatable Bonds: 5
Polar Surface Area: 60.82	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.36	CX Basic pKa: 9.37	CX LogP: 4.20	CX LogD: 2.24
Aromatic Rings: 3	Heavy Atoms: 40	QED Weighted: 0.49	Np Likeness Score: -0.67

References

1. Thoma G, Baenteli R, Lewis I, Jones D, Kovarik J, Streiff MB, Zerwes HG.. (2011) Special ergolines efficiently inhibit the chemokine receptor CXCR3 in blood., 21 (16): [PMID:21764306] [10.1016/j.bmcl.2011.06.070]

Source

Source(1):

Scientific Literature