ID: ALA2170369

Max Phase: Preclinical

Molecular Formula: C20H16ClN3O2

Molecular Weight: 365.82

Molecule Type: Small molecule

Representations

Synonyms (1): Ro-229735
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCOC(=O)c1ncn2c1CN=C(c1ccc(Cl)cc1)c1ccccc1-2

Standard InChI:  InChI=1S/C20H16ClN3O2/c1-2-26-20(25)19-17-11-22-18(13-7-9-14(21)10-8-13)15-5-3-4-6-16(15)24(17)12-23-19/h3-10,12H,2,11H2,1H3

Standard InChI Key:  VBEIJFCSFKWFID-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: 365.82

Molecular Weight (Monoisotopic): 365.0931

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 56.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.62

References

1. Anzini M, Valenti S, Braile C, Cappelli A, Vomero S, Alcaro S, Ortuso F, Marinelli L, Limongelli V, Novellino E, Betti L, Giannaccini G, Lucacchini A, Daniele S, Martini C, Ghelardini C, Di Cesare Mannelli L, Giorgi G, Mascia MP, Biggio G..  (2011)  New insight into the central benzodiazepine receptor-ligand interactions: design, synthesis, biological evaluation, and molecular modeling of 3-substituted 6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepines and related compounds.,  54  (16): [PMID:21751815] [10.1021/jm2001597]

Source

Source(1):

• Scientific Literature