trans-N-((1-benzylpiperidin-4-yl)methyl)-2-(1-(phenylsulfonyl)indolin-5-yl)cyclopropanamine

ID: ALA5175125

Chembl Id: CHEMBL5175125

PubChem CID: 132240689

Max Phase: Preclinical

Molecular Formula: C30H35N3O2S

Molecular Weight: 501.70

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCN(Cc4ccccc4)CC3)ccc21

Standard InChI:  InChI=1S/C30H35N3O2S/c34-36(35,27-9-5-2-6-10-27)33-18-15-26-19-25(11-12-30(26)33)28-20-29(28)31-21-23-13-16-32(17-14-23)22-24-7-3-1-4-8-24/h1-12,19,23,28-29,31H,13-18,20-22H2

Standard InChI Key:  TZKHPQREDHGACS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175125

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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: 501.70

Molecular Weight (Monoisotopic): 501.2450

AlogP: 4.80

#Rotatable Bonds: 8

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 4.73

CX LogD: 0.24

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.31

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