trans-2-phenyl-1-(5-(2-((piperidin-4-ylmethyl)amino)cyclopropyl)indolin-1-yl)ethanone

ID: ALA5204790

Chembl Id: CHEMBL5204790

PubChem CID: 132240608

Max Phase: Preclinical

Molecular Formula: C25H31N3O

Molecular Weight: 389.54

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21

Standard InChI:  InChI=1S/C25H31N3O/c29-25(14-18-4-2-1-3-5-18)28-13-10-21-15-20(6-7-24(21)28)22-16-23(22)27-17-19-8-11-26-12-9-19/h1-7,15,19,22-23,26-27H,8-14,16-17H2

Standard InChI Key:  WHSMMBZAXHBZQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204790

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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: 389.54

Molecular Weight (Monoisotopic): 389.2467

AlogP: 3.26

#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: 2.85

CX LogD: -2.51

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.80

Np Likeness Score: -0.79

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