ID: ALA4086085

Max Phase: Preclinical

Molecular Formula: C17H24N2O

Molecular Weight: 272.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1

Standard InChI:  InChI=1S/C17H24N2O/c1-14(20)16-4-2-15(3-5-16)12-19-11-8-17(13-19)6-9-18-10-7-17/h2-5,18H,6-13H2,1H3

Standard InChI Key:  LPJNTVSJHIVUNB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 272.39

Molecular Weight (Monoisotopic): 272.1889

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.34

CX LogP: 1.48

CX LogD: -2.55

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.74

References

1. Sartori L, Mercurio C, Amigoni F, Cappa A, Fagá G, Fattori R, Legnaghi E, Ciossani G, Mattevi A, Meroni G, Moretti L, Cecatiello V, Pasqualato S, Romussi A, Thaler F, Trifiró P, Villa M, Vultaggio S, Botrugno OA, Dessanti P, Minucci S, Zagarrí E, Carettoni D, Iuzzolino L, Varasi M, Vianello P..  (2017)  Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration.,  60  (5): [PMID:28186755] [10.1021/acs.jmedchem.6b01018]

Source

Source(1):

• Scientific Literature