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Compounds
ALA1809037

isopropyl 2-((6aR,9R)-7-(phenylcarbamoyl)-9-(pyrrolidine-1-carbonyl)-6a,7,8,9-tetrahydroindolo[4,3-fg]quinolin-4(6H)-yl)acetate

ID: ALA1809037

Chembl Id: CHEMBL1809037

PubChem CID: 56663561

Max Phase: Preclinical

Molecular Formula: C31H34N4O4

Molecular Weight: 526.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)OC(=O)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2

Standard InChI: InChI=1S/C31H34N4O4/c1-20(2)39-28(36)19-34-17-21-16-27-25(24-11-8-12-26(34)29(21)24)15-22(30(37)33-13-6-7-14-33)18-35(27)31(38)32-23-9-4-3-5-10-23/h3-5,8-12,15,17,20,22,27H,6-7,13-14,16,18-19H2,1-2H3,(H,32,38)/t22-,27-/m1/s1

Standard InChI Key: RNXRZAYVPFEIRJ-AJTFRIOCSA-N

Alternative Forms

Parent:

ALA1809037
propan-2-yl 2-[(6aR,9R)-7-(phenylcarbamoyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]acetate

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: 526.64	Molecular Weight (Monoisotopic): 526.2580	AlogP: 4.69	#Rotatable Bonds: 5
Polar Surface Area: 83.88	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.36	CX Basic pKa: ┄	CX LogP: 3.73	CX LogD: 3.73
Aromatic Rings: 3	Heavy Atoms: 39	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