ID: ALA4281975

Max Phase: Preclinical

Molecular Formula: C18H15FN2O

Molecular Weight: 294.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1

Standard InChI:  InChI=1S/C18H15FN2O/c1-22-15-9-14(10-20-12-15)8-13-6-7-18(21-11-13)16-4-2-3-5-17(16)19/h2-7,9-12H,8H2,1H3

Standard InChI Key:  FKUQZILZPJKQBD-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: 294.33

Molecular Weight (Monoisotopic): 294.1168

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.10

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.92

References

1. Emmerich J, van Koppen CJ, Burkhart JL, Engeli RT, Hu Q, Odermatt A, Hartmann RW..  (2018)  Accelerated skin wound healing by selective 11β-Hydroxylase (CYP11B1) inhibitors.,  143  [PMID:29207342] [10.1016/j.ejmech.2017.11.018]

Source

Source(1):

• Scientific Literature