ID: ALA2332689

Max Phase: Preclinical

Molecular Formula: C16H10N2O3

Molecular Weight: 278.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2[nH]ccc2C(=O)c2c(-c3ccc(O)cc3)c[nH]c21

Standard InChI:  InChI=1S/C16H10N2O3/c19-9-3-1-8(2-4-9)11-7-18-14-12(11)15(20)10-5-6-17-13(10)16(14)21/h1-7,17-19H

Standard InChI Key:  MLUVGEIMYYIBHA-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: 278.27

Molecular Weight (Monoisotopic): 278.0691

AlogP: 2.49

#Rotatable Bonds: 1

Polar Surface Area: 85.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.26

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: 1.17

References

1. Dolušić E, Larrieu P, Meinguet C, Colette D, Rives A, Blanc S, Ferain T, Pilotte L, Stroobant V, Wouters J, Van den Eynde B, Masereel B, Delfourne E, Frédérick R..  (2013)  Indoleamine 2,3-dioxygenase inhibitory activity of derivatives of marine alkaloid tsitsikammamine A.,  23  (1): [PMID:23218716] [10.1016/j.bmcl.2012.11.036]

Source

Source(1):

• Scientific Literature