Ethyl (1R,5S)-3-{[(3R)-3-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)pyrrolidin-1-yl]methyl}-8-azabicyclo[3.2.1]octane-8-carboxylate

ID: ALA3633184

Chembl Id: CHEMBL3633184

PubChem CID: 122195090

Max Phase: Preclinical

Molecular Formula: C23H32N4O3

Molecular Weight: 412.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@@H](N3Cc4ccccc4NC3=O)C1)C2

Standard InChI:  InChI=1S/C23H32N4O3/c1-2-30-23(29)27-18-7-8-19(27)12-16(11-18)13-25-10-9-20(15-25)26-14-17-5-3-4-6-21(17)24-22(26)28/h3-6,16,18-20H,2,7-15H2,1H3,(H,24,28)/t16-,18-,19+,20-/m1/s1

Standard InChI Key:  BUYVTPGEWYQFCF-RSPOEFSDSA-N

Alternative Forms

1. Parent:

   

   ALA3633184

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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: 412.53

Molecular Weight (Monoisotopic): 412.2474

AlogP: 3.51

#Rotatable Bonds: 4

Polar Surface Area: 65.12

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 9.20

CX LogP: 2.26

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.82

Np Likeness Score: -0.64

References

1. Uruno Y, Konishi Y, Suwa A, Takai K, Tojo K, Nakako T, Sakai M, Enomoto T, Matsuda H, Kitamura A, Sumiyoshi T..  (2015)  Discovery of dihydroquinazolinone derivatives as potent, selective, and CNS-penetrant M(1) and M(4) muscarinic acetylcholine receptors agonists.,  25  (22): [PMID:26428869] [10.1016/j.bmcl.2015.09.032]

Source

Source(1):

• Scientific Literature