ID: ALA3261485

Max Phase: Preclinical

Molecular Formula: C18H22N4O2

Molecular Weight: 326.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1

Standard InChI:  InChI=1S/C18H22N4O2/c1-24-14-8-13-10-19-22-7-6-21(18(23)15(9-14)17(13)22)16-11-20-4-2-12(16)3-5-20/h8-10,12,16H,2-7,11H2,1H3/t16-/m1/s1

Standard InChI Key:  XDJFTOOYWJXAAZ-MRXNPFEDSA-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: 326.40

Molecular Weight (Monoisotopic): 326.1743

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 50.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.96

CX LogP: 0.76

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.30

References

1. Manning DD, Guo C, Zhang Z, Ryan KN, Naginskaya J, Choo SH, Masih L, Earley WG, Wierschke JD, Newman AS, Brady CA, Barnes NM, Guzzo PR..  (2014)  The discovery of diazepinone-based 5-HT3 receptor partial agonists.,  24  (11): [PMID:24755431] [10.1016/j.bmcl.2014.03.074]

Source

Source(1):

• Scientific Literature