ID: ALA5078950

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc2c1-n1c(nnc1[C@H]1CC[C@H](Oc3ccccn3)CC1)C[C@@H](O)C2

Standard InChI:  InChI=1S/C23H26N4O2/c1-15-5-4-6-17-13-18(28)14-20-25-26-23(27(20)22(15)17)16-8-10-19(11-9-16)29-21-7-2-3-12-24-21/h2-7,12,16,18-19,28H,8-11,13-14H2,1H3/t16-,18-,19-/m0/s1

Standard InChI Key:  CBGRZEFEOOMVFN-WDSOQIARSA-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: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.01

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.72

References

1. 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]

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]

Source

Source(1):

• Scientific Literature