ID: ALA1812547

Max Phase: Preclinical

Molecular Formula: C11H8FNO2

Molecular Weight: 205.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C/c1c[nH]c2cc(F)ccc12

Standard InChI:  InChI=1S/C11H8FNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h1-6,13H,(H,14,15)/b4-1+

Standard InChI Key:  ZJQAEZVFMQFBPD-DAFODLJHSA-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: 205.19

Molecular Weight (Monoisotopic): 205.0539

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.98

CX Basic pKa:

CX LogP: 2.38

CX LogD: -0.79

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.26

References

1. Dolusić E, Larrieu P, Moineaux L, Stroobant V, Pilotte L, Colau D, Pochet L, Van den Eynde B, Masereel B, Wouters J, Frédérick R..  (2011)  Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators.,  54  (15): [PMID:21726069] [10.1021/jm2006782]

Source

Source(1):

• Scientific Literature