ID: ALA5174845

Max Phase: Preclinical

Molecular Formula: C18H15ClN4

Molecular Weight: 322.80

Representations

Canonical SMILES:  Cc1cc(Cl)cc2c1-n1c(C)nnc1CN=C2c1ccccc1

Standard InChI:  InChI=1S/C18H15ClN4/c1-11-8-14(19)9-15-17(13-6-4-3-5-7-13)20-10-16-22-21-12(2)23(16)18(11)15/h3-9H,10H2,1-2H3

Standard InChI Key:  MDUYZYZMPPPHEQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 322.80

Molecular Weight (Monoisotopic): 322.0985

AlogP: 3.89

#Rotatable Bonds: 1

Polar Surface Area: 43.07

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: 5.11

CX LogP: 3.54

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.03

References

1. Tanaka R, Makino K, Tabata H, Oshitari T, Natsugari H, Takahashi H..  (2022)  Axial chirality and affinity at the GABA_A receptor of triazolobenzodiazepines.,  64  [PMID:35472555] [10.1016/j.bmc.2022.116758]

2. Tanaka R, Makino K, Tabata H, Oshitari T, Natsugari H, Takahashi H..  (2022)  Axial chirality and affinity at the GABA_A receptor of triazolobenzodiazepines.,  64  [PMID:35472555] [10.1016/j.bmc.2022.116758]

3. Tanaka R, Makino K, Tabata H, Oshitari T, Natsugari H, Takahashi H..  (2022)  Axial chirality and affinity at the GABA_A receptor of triazolobenzodiazepines.,  64  [PMID:35472555] [10.1016/j.bmc.2022.116758]

Source

Source(1):

• Scientific Literature