trans-1-(5-(2-((piperidin-4-ylmethyl)amino)cyclopropyl)indolin-1-yl)butan-1-one

ID: ALA5174650

Chembl Id: CHEMBL5174650

PubChem CID: 132240698

Max Phase: Preclinical

Molecular Formula: C21H31N3O

Molecular Weight: 341.50

Names and Identifiers

Canonical SMILES:  CCCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21

Standard InChI:  InChI=1S/C21H31N3O/c1-2-3-21(25)24-11-8-17-12-16(4-5-20(17)24)18-13-19(18)23-14-15-6-9-22-10-7-15/h4-5,12,15,18-19,22-23H,2-3,6-11,13-14H2,1H3

Standard InChI Key:  ZRQRSRLEWGEPTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174650

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.50

Molecular Weight (Monoisotopic): 341.2467

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.55

CX LogP: 2.16

CX LogD: -3.20

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.74

References

1. 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]

Source

Source(1):

• Scientific Literature