ID: ALA4482895

Max Phase: Preclinical

Molecular Formula: C18H20BrN3O

Molecular Weight: 374.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCn1c(C)cc(=O)n2cc(-c3ccc(Br)cc3)nc12

Standard InChI:  InChI=1S/C18H20BrN3O/c1-3-4-5-10-21-13(2)11-17(23)22-12-16(20-18(21)22)14-6-8-15(19)9-7-14/h6-9,11-12H,3-5,10H2,1-2H3

Standard InChI Key:  FYBJGOVVZPBZBC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 374.28

Molecular Weight (Monoisotopic): 373.0790

AlogP: 4.42

#Rotatable Bonds: 5

Polar Surface Area: 39.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.61

References

1. Kawaguchi M, Okabe T, Okudaira S, Hama K, Kano K, Nishimasu H, Nakagawa H, Ishitani R, Kojima H, Nureki O, Aoki J, Nagano T..  (2020)  Identification of Potent In Vivo Autotaxin Inhibitors that Bind to Both Hydrophobic Pockets and Channels in the Catalytic Domain.,  63  (6): [PMID:32134652] [10.1021/acs.jmedchem.9b01967]

Source

Source(1):

• Scientific Literature