(rac)-1,3-Dimethyl-6-[(3-phenylpropyl)amino]-3,5,6,7,8,9-hexahydro[7]annuleno[f]-benzimidazol-2(1H)-one

ID: ALA3797704

Chembl Id: CHEMBL3797704

PubChem CID: 127045755

Max Phase: Preclinical

Molecular Formula: C23H29N3O

Molecular Weight: 363.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(C)c2cc3c(cc21)CCCC(NCCCc1ccccc1)C3

Standard InChI:  InChI=1S/C23H29N3O/c1-25-21-15-18-11-6-12-20(14-19(18)16-22(21)26(2)23(25)27)24-13-7-10-17-8-4-3-5-9-17/h3-5,8-9,15-16,20,24H,6-7,10-14H2,1-2H3

Standard InChI Key:  POELJSDUJBIBGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3797704

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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: 363.51

Molecular Weight (Monoisotopic): 363.2311

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 38.96

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.55

CX LogP: 4.53

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.54

References

1. Lütnant I, Schepmann D, Wünsch B..  (2016)  Benzimidazolone bioisosteres of potent GluN2B selective NMDA receptor antagonists.,  116  [PMID:27061977] [10.1016/j.ejmech.2016.03.065]

Source

Source(1):

• Scientific Literature