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Compounds
ALA2391796

(2-((S)-3-(5-chloro-3H-spiro[benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy)-4-hydroxyphenyl)((R)-3-hydroxypyrrolidin-1-yl)methanone

ID: ALA2391796

Chembl Id: CHEMBL2391796

PubChem CID: 10368788

Max Phase: Preclinical

Molecular Formula: C26H31ClN2O6

Molecular Weight: 503.00

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1

Standard InChI: InChI=1S/C26H31ClN2O6/c27-18-1-4-23-17(11-18)13-26(35-23)6-9-28(10-7-26)14-21(32)16-34-24-12-19(30)2-3-22(24)25(33)29-8-5-20(31)15-29/h1-4,11-12,20-21,30-32H,5-10,13-16H2/t20-,21+/m1/s1

Standard InChI Key: JDTCZRQCZFSKET-RTWAWAEBSA-N

Alternative Forms

Parent:

ALA2391796
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

Associated Targets(Human)

Caco-2 (12174 Activities)

Explore this target

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

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

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

Associated Targets(non-human)

Ccr1 C-C chemokine receptor type 1 (38 Activities)

Discover Target: Ccr1

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: 503.00	Molecular Weight (Monoisotopic): 502.1871	AlogP: 2.46	#Rotatable Bonds: 6
Polar Surface Area: 102.70	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.70	CX Basic pKa: 8.05	CX LogP: 1.13	CX LogD: 0.75
Aromatic Rings: 2	Heavy Atoms: 35	QED Weighted: 0.56	Np Likeness Score: -0.60

References

1. Hossain N, Ivanova S, Bergare J, Mensonides-Harsema M, Cooper ME.. (2013) Design, synthesis and structure activity relationships of spirocyclic compounds as potent CCR1 antagonists., 23 (12): [PMID:23659855] [10.1016/j.bmcl.2013.04.047]

Source

Source(1):

Scientific Literature