ID: ALA1794841

Max Phase: Preclinical

Molecular Formula: C26H32N4O4

Molecular Weight: 348.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(CC2=NC(c3ccccc3)c3ccccc3CN2C)CC1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C22H28N4.C4H4O4/c1-24-12-14-26(15-13-24)17-21-23-22(18-8-4-3-5-9-18)20-11-7-6-10-19(20)16-25(21)2;5-3(6)1-2-4(7)8/h3-11,22H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  OBTISSAKJNNNLO-WLHGVMLRSA-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: 348.49

Molecular Weight (Monoisotopic): 348.2314

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 22.08

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: 8.06

CX LogP: 2.80

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -0.64

References

1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD..  (1993)  4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents.,  36  (22): [PMID:8230126] [10.1021/jm00074a017]

Source

Source(1):

• Scientific Literature