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4-chloro-2-(2,4-dichloro-6-methylphenoxy)-1-methyl-7-(pentan-3-yl)-1H-benzo[d]imidazole

ID: ALA4069551

Chembl Id: CHEMBL4069551

PubChem CID: 11948286

Max Phase: Preclinical

Molecular Formula: C20H21Cl3N2O

Molecular Weight: 411.76

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(Cl)cc3Cl)n(C)c12

Standard InChI: InChI=1S/C20H21Cl3N2O/c1-5-12(6-2)14-7-8-15(22)17-18(14)25(4)20(24-17)26-19-11(3)9-13(21)10-16(19)23/h7-10,12H,5-6H2,1-4H3

Standard InChI Key: PGJZMNXFKLCOSC-UHFFFAOYSA-N

Parent:

ALA4069551
4-Chloro-2-(2,4-dichloro-6-methylphenoxy)-7-(1-ethylpropyl)-1-methyl-1H-benzimidazole

CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)

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

CRHR2 Tchem Corticotropin releasing factor receptor 2 (399 Activities)

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

Rattus norvegicus (775804 Activities)

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

Canis familiaris (36305 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 411.76	Molecular Weight (Monoisotopic): 410.0719	AlogP: 7.54	#Rotatable Bonds: 5
Polar Surface Area: 27.05	Molecular Species: NEUTRAL	HBA: 3	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 1.98	CX LogP: 8.13	CX LogD: 8.13
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.43	Np Likeness Score: -0.82

1. Mochizuki M, Kojima T, Kobayashi K, Kotani E, Ishichi Y, Kanzaki N, Nakagawa H, Okuda T, Kosugi Y, Yano T, Sako Y, Tanaka M, Aso K.. (2017) Discovery of 4-chloro-2-(2,4-dichloro-6-methylphenoxy)-1-methyl-7-(pentan-3-yl)-1H-benzimidazole, a novel CRF1 receptor antagonist., 25 (5): [PMID:28174066] [10.1016/j.bmc.2016.11.011]

Source(1):