ID: ALA558391

Max Phase: Preclinical

Molecular Formula: C39H48ClN3O7

Molecular Weight: 669.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC.Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1

Standard InChI:  InChI=1S/C21H22N2O3.C18H25NO4.ClH/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18;1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2;/h1-6,8-12H,7,13-16H2,(H,24,25);7-12,14H,5-6,13H2,1-4H3;1H/b;16-12+;

Standard InChI Key:  ODAUJIDMJNZYAA-FVUWOJDMSA-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: 669.82

Molecular Weight (Monoisotopic): 669.3414

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Héja L, Kovács I, Szárics E, Incze M, Temesváriné-Major E, Dörnyei G, Peredy-Kajtár M, Gács-Baitz E, Szántay C, Kardos J..  (2004)  Novel secoergoline derivatives inhibit both GABA and glutamate uptake in rat brain homogenates: synthesis, in vitro pharmacology, and modeling.,  47  (23): [PMID:15509161] [10.1021/jm040809c]

Source

Source(1):

• Scientific Literature