ID: ALA1794840

Max Phase: Preclinical

Molecular Formula: C26H31N3O4

Molecular Weight: 333.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2ccccc2C(c2ccccc2)N=C1CN1CCCCC1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C22H27N3.C4H4O4/c1-24-16-19-12-6-7-13-20(19)22(18-10-4-2-5-11-18)23-21(24)17-25-14-8-3-9-15-25;5-3(6)1-2-4(7)8/h2,4-7,10-13,22H,3,8-9,14-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  KGBHYCNJRRMNKO-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: 333.48

Molecular Weight (Monoisotopic): 333.2205

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 18.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.12

CX LogP: 3.80

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.57

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