trans-2-(1-((3-methoxyphenyl)sulfonyl)indolin-5-yl)-N-(piperidin-4-ylmethyl)cyclopropanamine

ID: ALA5172252

Chembl Id: CHEMBL5172252

PubChem CID: 132240606

Max Phase: Preclinical

Molecular Formula: C24H31N3O3S

Molecular Weight: 441.60

Names and Identifiers

Canonical SMILES:  COc1cccc(S(=O)(=O)N2CCc3cc(C4CC4NCC4CCNCC4)ccc32)c1

Standard InChI:  InChI=1S/C24H31N3O3S/c1-30-20-3-2-4-21(14-20)31(28,29)27-12-9-19-13-18(5-6-24(19)27)22-15-23(22)26-16-17-7-10-25-11-8-17/h2-6,13-14,17,22-23,25-26H,7-12,15-16H2,1H3

Standard InChI Key:  INQKWJDMYNNQIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172252

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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: 441.60

Molecular Weight (Monoisotopic): 441.2086

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 70.67

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.57

CX LogP: 2.47

CX LogD: -2.92

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -1.14

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