ID: ALA363892

Max Phase: Preclinical

Molecular Formula: C18H25NO4

Molecular Weight: 319.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC

Standard InChI:  InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12-

Standard InChI Key:  CBFVBEMCWJYACH-VBKFSLOCSA-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: 319.40

Molecular Weight (Monoisotopic): 319.1784

AlogP: 2.52

#Rotatable Bonds: 8

Polar Surface Area: 55.84

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: 5.58

CX LogP: 3.00

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -0.54

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