ID: ALA2442634

Max Phase: Preclinical

Molecular Formula: C22H20Br2N2O2

Molecular Weight: 504.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1

Standard InChI:  InChI=1S/C22H20Br2N2O2/c1-28-18-6-4-16(5-7-18)25-12-17(27)13-26-21-8-2-14(23)10-19(21)20-11-15(24)3-9-22(20)26/h2-11,17,25,27H,12-13H2,1H3

Standard InChI Key:  JSUUSXDEPORDON-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: 504.22

Molecular Weight (Monoisotopic): 501.9892

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 46.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.18

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.73

References

1. Yoon HJ, Kong SY, Park MH, Cho Y, Kim SE, Shin JY, Jung S, Lee J, Farhanullah, Kim HJ, Lee J..  (2013)  Aminopropyl carbazole analogues as potent enhancers of neurogenesis.,  21  (22): [PMID:24095011] [10.1016/j.bmc.2013.08.066]

2. Zamani F, Suzuki T..  (2021)  Synthetic RNA Modulators in Drug Discovery.,  64  (11.0): [PMID:34060847] [10.1021/acs.jmedchem.1c00154]

3. Van Meter EN, Onyango JA, Teske KA..  (2020)  A review of currently identified small molecule modulators of microRNA function.,  188  [PMID:31931338] [10.1016/j.ejmech.2019.112008]

Source

Source(1):

• Scientific Literature