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Compounds
ALA1809039

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

ID: ALA1809039

Chembl Id: CHEMBL1809039

PubChem CID: 56673944

Max Phase: Preclinical

Molecular Formula: C30H35N5O2

Molecular Weight: 497.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2

Standard InChI: InChI=1S/C30H35N5O2/c1-32(2)15-16-34-19-21-18-27-25(24-11-8-12-26(34)28(21)24)17-22(29(36)33-13-6-7-14-33)20-35(27)30(37)31-23-9-4-3-5-10-23/h3-5,8-12,17,19,22,27H,6-7,13-16,18,20H2,1-2H3,(H,31,37)/t22-,27-/m1/s1

Standard InChI Key: AXRCXUFFPRZXER-AJTFRIOCSA-N

Alternative Forms

Parent:

ALA1809039
(6aR,9R)-4-[2-(dimethylamino)ethyl]-N-phenyl-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

Serum (1292 Activities)

Explore this target

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Serum (604 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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: 497.64	Molecular Weight (Monoisotopic): 497.2791	AlogP: 4.30	#Rotatable Bonds: 5
Polar Surface Area: 60.82	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.36	CX Basic pKa: 9.22	CX LogP: 3.35	CX LogD: 1.53
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.57	Np Likeness Score: -0.69

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