(S)-4-chloro-7-(quinuclidin-3-yl)-8,9-dihydro-[1,4]diazepino[6,7,1-hi]indazol-6(7H)-one

ID: ALA3261483

Chembl Id: CHEMBL3261483

PubChem CID: 69937162

Max Phase: Preclinical

Molecular Formula: C17H19ClN4O

Molecular Weight: 330.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C17H19ClN4O/c18-13-7-12-9-19-22-6-5-21(17(23)14(8-13)16(12)22)15-10-20-3-1-11(15)2-4-20/h7-9,11,15H,1-6,10H2/t15-/m1/s1

Standard InChI Key:  JBVRKZZSTULWTO-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA3261483

   10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

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

Calculated Properties

Molecular Weight: 330.82

Molecular Weight (Monoisotopic): 330.1247

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 1.53

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.67

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]

2.  (2015)  5-HT3 receptor modulators, methods of making, and use thereof, 

Source

Source(2):

• Scientific Literature
• BindingDB Database