ID: ALA142750

Max Phase: Preclinical

Molecular Formula: C18H15N5O2

Molecular Weight: 333.35

Molecule Type: Small molecule

Representations

Synonyms (1): U-89267
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1CCC2c3c(-c4noc(C5CC5)n4)ncn3-c3ccccc3N12

Standard InChI:  InChI=1S/C18H15N5O2/c24-14-8-7-13-16-15(17-20-18(25-21-17)10-5-6-10)19-9-22(16)11-3-1-2-4-12(11)23(13)14/h1-4,9-10,13H,5-8H2

Standard InChI Key:  KIGZWNHARYMTNM-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: 333.35

Molecular Weight (Monoisotopic): 333.1226

AlogP: 2.98

#Rotatable Bonds: 2

Polar Surface Area: 77.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.48

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.24

References

1. Mickelson JW, Jacobsen EJ, Carter DB, Im HK, Im WB, Schreur PJ, Sethy VH, Tang AH, McGee JE, Petke JD..  (1996)  High-affinity alpha-aminobutyric acid A/benzodiazepine ligands: synthesis and structure-activity relationship studies of a new series of tetracyclic imidazoquinoxalines.,  39  (23): [PMID:8917654] [10.1021/jm960401i]

2. TenBrink RE, Im WB, Sethy VH, Tang AH, Carter DB..  (1994)  Antagonist, partial agonist, and full agonist imidazo[1,5-a]quinoxaline amides and carbamates acting through the GABAA/benzodiazepine receptor.,  37  (6): [PMID:8145225] [10.1021/jm00032a008]

Source

Source(1):

• Scientific Literature