2-[6-[[(1R,2S)-2-[(1E)-1-benzylidenepropyl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol

ID: ALA4646431

Chembl Id: CHEMBL4646431

PubChem CID: 134468925

Max Phase: Preclinical

Molecular Formula: C21H30N2O

Molecular Weight: 326.48

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2

Standard InChI:  InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1

Standard InChI Key:  XOLYNCLYMBLPIW-ZVIVXHKUSA-N

Alternative Forms

  1. Parent:

    ALA4646431

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Associated Targets(Human)

Kasumi 1 (420 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOB Tclin Monoamine oxidase B (8835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MOLM-13 (2241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MV4-11 (7307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOMO-1 (191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-AML-3 (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-AML-5 (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SET-2 (50 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SKM-1 (122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 326.48Molecular Weight (Monoisotopic): 326.2358AlogP: 2.91#Rotatable Bonds: 7
Polar Surface Area: 35.50Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.14CX LogP: 2.54CX LogD: -0.89
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.81Np Likeness Score: 0.14

References

1. Gehling VS, McGrath JP, Duplessis M, Khanna A, Brucelle F, Vaswani RG, Côté A, Stuckey J, Watson V, Cummings RT, Balasubramanian S, Iyer P, Sawant P, Good AC, Albrecht BK, Harmange JC, Audia JE, Bellon SF, Trojer P, Levell JR..  (2020)  Design and Synthesis of Styrenylcyclopropylamine LSD1 Inhibitors.,  11  (6): [PMID:32551003] [10.1021/acsmedchemlett.0c00060]

Source