ID: ALA1794839

Max Phase: Preclinical

Molecular Formula: C29H30N2O4

Molecular Weight: 354.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2ccccc2C(Cc2ccccc2)N=C1CCc1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C25H26N2.C4H4O4/c1-27-19-22-14-8-9-15-23(22)24(18-21-12-6-3-7-13-21)26-25(27)17-16-20-10-4-2-5-11-20;5-3(6)1-2-4(7)8/h2-15,24H,16-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  HFDCQAJGUUUVKL-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: 354.50

Molecular Weight (Monoisotopic): 354.2096

AlogP: 5.45

#Rotatable Bonds: 5

Polar Surface Area: 15.60

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.84

CX LogP: 5.63

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.05

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