ID: ALA1794846

Max Phase: Preclinical

Molecular Formula: C26H34N4O4

Molecular Weight: 350.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNC1=NC(c2ccccc2)c2ccccc2CN1C.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C22H30N4.C4H4O4/c1-4-26(5-2)16-15-23-22-24-21(18-11-7-6-8-12-18)20-14-10-9-13-19(20)17-25(22)3;5-3(6)1-2-4(7)8/h6-14,21H,4-5,15-17H2,1-3H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  VGEJBCJVUYQGFB-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: 350.51

Molecular Weight (Monoisotopic): 350.2470

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 30.87

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.84

CX LogP: 3.80

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -0.71

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