ID: ALA38600

Max Phase: Preclinical

Molecular Formula: C16H19N3O2

Molecular Weight: 285.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C2CCC1CC(OC(=O)c1[nH]nc3ccccc13)C2

Standard InChI:  InChI=1S/C16H19N3O2/c1-19-10-6-7-11(19)9-12(8-10)21-16(20)15-13-4-2-3-5-14(13)17-18-15/h2-5,10-12H,6-9H2,1H3,(H,17,18)

Standard InChI Key:  TZQHPFGCMTUONI-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: 285.35

Molecular Weight (Monoisotopic): 285.1477

AlogP: 2.34

#Rotatable Bonds: 2

Polar Surface Area: 58.22

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.59

CX Basic pKa: 9.49

CX LogP: 0.53

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.11

References

1. Fludzinski P, Evrard DA, Bloomquist WE, Lacefield WB, Pfeifer W, Jones ND, Deeter JB, Cohen ML..  (1987)  Indazoles as indole bioisosteres: synthesis and evaluation of the tropanyl ester and amide of indazole-3-carboxylate as antagonists at the serotonin 5HT3 receptor.,  30  (9): [PMID:3625701] [10.1021/jm00392a001]

2. Bermudez J, Fake CS, Joiner GF, Joiner KA, King FD, Miner WD, Sanger GJ..  (1990)  5-Hydroxytryptamine (5-HT3) receptor antagonists. 1. Indazole and indolizine-3-carboxylic acid derivatives.,  33  (7): [PMID:2362270] [10.1021/jm00169a016]

3. Kaumann A, King F, Young R.  (1992)  Indazole as an indole bioisostere: 5-HT4 receptor antagonism.,  2  (5): [10.1016/S0960-894X(00)80160-2]

Source

Source(1):

• Scientific Literature