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N-(4-((1S,2R)-2-aminocyclopropyl)phenyl)benzamide

ID: ALA3546846

Chembl Id: CHEMBL3546846

Max Phase: Preclinical

Molecular Formula: C16H16N2O

Molecular Weight: 252.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1

Standard InChI: InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/m0/s1

Standard InChI Key: FFYGOYSNGFPHEN-LSDHHAIUSA-N

Alternative Forms:

ALA3546846
N-[4-(trans-2-aminocyclopropyl)phenyl]benzamide hydrochloride
Parent:

ALA3546846
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KDM1A Tchem LSD1/CoREST complex (418 Activities)

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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

KDM1B Tbio Lysine-specific histone demethylase 1B (147 Activities)

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

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 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: 252.32	Molecular Weight (Monoisotopic): 252.1263	AlogP: 2.75	#Rotatable Bonds: 3
Polar Surface Area: 55.12	Molecular Species: BASE	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.62	CX LogP: 2.43	CX LogD: 0.27
Aromatic Rings: 2	Heavy Atoms: 19	QED Weighted: 0.88	Np Likeness Score: -0.66

1. Vianello P, Botrugno OA, Cappa A, Dal Zuffo R, Dessanti P, Mai A, Marrocco B, Mattevi A, Meroni G, Minucci S, Stazi G, Thaler F, Trifiró P, Valente S, Villa M, Varasi M, Mercurio C.. (2016) Discovery of a Novel Inhibitor of Histone Lysine-Specific Demethylase 1A (KDM1A/LSD1) as Orally Active Antitumor Agent., 59 (4): [PMID:26702542] [10.1021/acs.jmedchem.5b01209]
2. Li C, Su M, Zhu W, Kan W, Ge T, Xu G, Wang S, Sheng L, Gao F, Ye Y, Wang J, Zhou Y, Li J, Liu H.. (2022) Structure-Activity Relationship Study of Indolin-5-yl-cyclopropanamine Derivatives as Selective Lysine Specific Demethylase 1 (LSD1) Inhibitors., 65 (5.0): [PMID:35200034] [10.1021/acs.jmedchem.1c02156]

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