ID: ALA1723343

Max Phase: Preclinical

Molecular Formula: C23H27N3O7

Molecular Weight: 307.40

Molecule Type: Small molecule

Representations

Synonyms (1): SL-80.0750-23N
Synonyms from Alternative Forms(1):

Trade Names(6): Ambien Cr | Edluar | Intermezzo | Tovalt Odt | Zolpidem Tartrate | Zolpimist

Canonical SMILES:  Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O

Standard InChI:  InChI=1S/C19H21N3O.C4H6O6/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)

Standard InChI Key:  NYVVVBWEVRSKIU-UHFFFAOYSA-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: 307.40

Molecular Weight (Monoisotopic): 307.1685

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 37.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.39

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

2. Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK..  (2013)  A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development.,  136  (1): [PMID:23956101] [10.1093/toxsci/kft176]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays