ID: ALA4799793

Max Phase: Preclinical

Molecular Formula: C22H23ClN4O

Molecular Weight: 394.91

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2

Standard InChI:  InChI=1S/C22H23ClN4O/c23-17-9-12-19-16(14-17)4-3-5-20-25-26-22(27(19)20)15-7-10-18(11-8-15)28-21-6-1-2-13-24-21/h1-2,6,9,12-15,18H,3-5,7-8,10-11H2/t15-,18-

Standard InChI Key:  XPJLLCAORNNZCL-RZDIXWSQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.91

Molecular Weight (Monoisotopic): 394.1560

AlogP: 4.91

#Rotatable Bonds: 3

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.06

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.44

References

1. Bozó É,Baska F,Lövei K,Szántó G,Domány-Kovács K,Kurkó D,Szondiné Kordás K,Szokoli T,Bata I.  (2020)  New V1a receptor antagonist. Part 2. Identification and optimization of triazolobenzazepines.,  30  (18.0): [PMID:32731087] [10.1016/j.bmcl.2020.127417]

2. Szeleczky Z, Szakács Z, Bozó É, Baska F, Vukics K, Lévai S, Temesvári K, Vass E, Béni Z, Krámos B, Magdó I, Szántay C, Kóti J, Domány-Kovács K, Greiner I, Bata I..  (2021)  Synthesis and Characterization of New V_1A Antagonist Compounds: The Separation of Four Atropisomeric Stereoisomers.,  64  (14.0): [PMID:34255509] [10.1021/acs.jmedchem.1c00863]

3. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source

Source(1):

• Scientific Literature