ID: ALA1794843

Max Phase: Preclinical

Molecular Formula: C25H29N3O5

Molecular Weight: 335.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2ccccc2C(c2ccccc2)N=C1CN1CCOCC1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C21H25N3O.C4H4O4/c1-23-15-18-9-5-6-10-19(18)21(17-7-3-2-4-8-17)22-20(23)16-24-11-13-25-14-12-24;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  IOSBATYSNBJIDF-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: 335.45

Molecular Weight (Monoisotopic): 335.1998

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 28.07

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: 7.87

CX LogP: 2.74

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -0.76

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