trans-N-(piperidin-4-ylmethyl)-2-(1-((trifluoromethyl)sulfonyl)indolin-5-yl)cyclopropanamine

ID: ALA5191876

Chembl Id: CHEMBL5191876

PubChem CID: 132240611

Max Phase: Preclinical

Molecular Formula: C18H24F3N3O2S

Molecular Weight: 403.47

Names and Identifiers

Canonical SMILES:  O=S(=O)(N1CCc2cc(C3CC3NCC3CCNCC3)ccc21)C(F)(F)F

Standard InChI:  InChI=1S/C18H24F3N3O2S/c19-18(20,21)27(25,26)24-8-5-14-9-13(1-2-17(14)24)15-10-16(15)23-11-12-3-6-22-7-4-12/h1-2,9,12,15-16,22-23H,3-8,10-11H2

Standard InChI Key:  KJPVUNDSPJYEQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191876

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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: 403.47

Molecular Weight (Monoisotopic): 403.1541

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.56

CX LogP: 2.62

CX LogD: -2.77

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -0.73

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