ID: ALA5191872

Max Phase: Preclinical

Molecular Formula: C17H23N3O2

Molecular Weight: 301.39

Representations

Canonical SMILES:  COc1cc2cc(N)cnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3

Standard InChI Key:  IIBHWWPTPAITJL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 301.39

Molecular Weight (Monoisotopic): 301.1790

AlogP: 2.69

#Rotatable Bonds: 6

Polar Surface Area: 60.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 1.47

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.00

References

1. Randazzo P, Sinisi R, Gornati D, Bertuolo S, Bencheva L, De Matteo M, Nibbio M, Monteagudo E, Turcano L, Bianconi V, Peruzzi G, Summa V, Bresciani A, Mozzetta C, Di Fabio R..  (2022)  Identification and in vitro characterization of a new series of potent and highly selective G9a inhibitors as novel anti-fibroadipogenic agents.,  72  [PMID:35718104] [10.1016/j.bmcl.2022.128858]

Source

Source(1):

• Scientific Literature