ID: ALA5079921

Max Phase: Preclinical

Molecular Formula: C23H26N4O

Molecular Weight: 374.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc2c1-n1c(nnc1C1CCN(c3ccccc3)CC1)C[C@@H](O)C2

Standard InChI:  InChI=1S/C23H26N4O/c1-16-6-5-7-18-14-20(28)15-21-24-25-23(27(21)22(16)18)17-10-12-26(13-11-17)19-8-3-2-4-9-19/h2-9,17,20,28H,10-15H2,1H3/t20-/m0/s1

Standard InChI Key:  WKLUOFWDDQWQPZ-FQEVSTJZSA-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: 374.49

Molecular Weight (Monoisotopic): 374.2107

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 54.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.35

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -0.90

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