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Compounds
ALA3134146

(1-(4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenethyl)azetidine-3,3-diyl)dimethanol

ID: ALA3134146

Chembl Id: CHEMBL3134146

PubChem CID: 76318509

Max Phase: Preclinical

Molecular Formula: C22H35N3O2

Molecular Weight: 373.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1

Standard InChI: InChI=1S/C22H35N3O2/c26-17-22(18-27)15-23(16-22)12-7-19-3-5-20(6-4-19)25-13-8-21(9-14-25)24-10-1-2-11-24/h3-6,21,26-27H,1-2,7-18H2

Standard InChI Key: UQWZXIGMFNPJOM-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3134146
[3-(Hydroxymethyl)-1-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethyl]azetidin-3-yl]methanol

Associated Targets(Human)

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

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

L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)

Discover Target: L3MBTL3

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

PHF23 Tbio PHD finger protein 23 (81 Activities)

Discover Target: PHF23

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

KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)

Discover Target: KDM5A

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

UHRF1 Tbio E3 ubiquitin-protein ligase UHRF1 (160 Activities)

Discover Target: UHRF1

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

CBX7 Tchem Chromobox protein homolog 7 (354 Activities)

Discover Target: CBX7

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

TP53BP1 Tbio Tumor suppressor p53-binding protein 1 (103 Activities)

Discover Target: TP53BP1

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

MBTD1 Tbio MBT domain-containing protein 1 (145 Activities)

Discover Target: MBTD1

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: 373.54	Molecular Weight (Monoisotopic): 373.2729	AlogP: 1.58	#Rotatable Bonds: 7
Polar Surface Area: 50.18	Molecular Species: BASE	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 10.09	CX LogP: 1.04	CX LogD: -2.07
Aromatic Rings: 1	Heavy Atoms: 27	QED Weighted: 0.76	Np Likeness Score: -0.78

References

1. Camerino MA, Zhong N, Dong A, Dickson BM, James LI, Baughman BM, Norris JL, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV.. (2013) The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface., 4 (11): [PMID:24466405] [10.1039/c3md00197k]

Source

Source(1):

Scientific Literature