ID: ALA2042691

Max Phase: Preclinical

Molecular Formula: C21H20BrN3O3

Molecular Weight: 442.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(CN2CCN(c3ccc(Br)cc3)CC2)c2ccccn2c1=O

Standard InChI:  InChI=1S/C21H20BrN3O3/c22-16-4-6-17(7-5-16)24-11-9-23(10-12-24)14-15-13-18(21(27)28)20(26)25-8-2-1-3-19(15)25/h1-8,13H,9-12,14H2,(H,27,28)

Standard InChI Key:  OVCSQIAOKIOEKZ-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: 442.31

Molecular Weight (Monoisotopic): 441.0688

AlogP: 3.08

#Rotatable Bonds: 4

Polar Surface Area: 65.26

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.47

CX Basic pKa: 7.88

CX LogP: -0.08

CX LogD: -0.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.27

References

1. Kuduk SD, Chang RK, Di Marco CN, Ray WJ, Ma L, Wittmann M, Seager MA, Koeplinger KA, Thompson CD, Hartman GD, Bilodeau MT..  (2010)  Quinolizidinone carboxylic acids as CNS penetrant, selective m1 allosteric muscarinic receptor modulators.,  1  (6): [PMID:24900206] [10.1021/ml100095k]

Source

Source(1):

• Scientific Literature