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Compounds
ALA3099960

(S)-1-(2-(3-(5-fluoro-3H-spiro[benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy)-4-methoxyphenyl)-3-methylurea

ID: ALA3099960

Chembl Id: CHEMBL3099960

PubChem CID: 72945111

Max Phase: Preclinical

Molecular Formula: C24H30FN3O5

Molecular Weight: 459.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2

Standard InChI: InChI=1S/C24H30FN3O5/c1-26-23(30)27-20-5-4-19(31-2)12-22(20)32-15-18(29)14-28-9-7-24(8-10-28)13-16-11-17(25)3-6-21(16)33-24/h3-6,11-12,18,29H,7-10,13-15H2,1-2H3,(H2,26,27,30)/t18-/m0/s1

Standard InChI Key: BQBIDAKKFBOFBK-SFHVURJKSA-N

Alternative Forms

Parent:

ALA3099960
1-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-methylurea

Associated Targets(Human)

Liver microsome (8277 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: 459.52	Molecular Weight (Monoisotopic): 459.2169	AlogP: 2.80	#Rotatable Bonds: 7
Polar Surface Area: 92.29	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.32	CX Basic pKa: 8.25	CX LogP: 1.93	CX LogD: 1.03
Aromatic Rings: 2	Heavy Atoms: 33	QED Weighted: 0.59	Np Likeness Score: -1.13

References

1. Hossain N, Mensonides-Harsema M, Cooper ME, Eriksson T, Ivanova S, Bergström L.. (2014) Structure activity relationships of fused bicyclic and urea derivatives of spirocyclic compounds as potent CCR1 antagonists., 24 (1): [PMID:24332486] [10.1016/j.bmcl.2013.11.062]

Source

Source(1):

Scientific Literature