ID: ALA3323241

Max Phase: Preclinical

Molecular Formula: C23H25NO7

Molecular Weight: 427.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(C)c3c(c2OC)OCO3)CCN1C

Standard InChI:  InChI=1S/C23H25NO7/c1-11-12-8-9-24(2)17(15(12)21(28-5)22-18(11)29-10-30-22)19-13-6-7-14(26-3)20(27-4)16(13)23(25)31-19/h6-7,17,19H,8-10H2,1-5H3/t17-,19+/m1/s1

Standard InChI Key:  UVSRVHUEWXARJU-MJGOQNOKSA-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: 427.45

Molecular Weight (Monoisotopic): 427.1631

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 75.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.07

CX Basic pKa: 7.13

CX LogP: 3.09

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: 1.30

References

1. Porcù E, Sipos A, Basso G, Hamel E, Bai R, Stempfer V, Udvardy A, Bényei AC, Schmidhammer H, Antus S, Viola G..  (2014)  Novel 9'-substituted-noscapines: synthesis with Suzuki cross-coupling, structure elucidation and biological evaluation.,  84  [PMID:25050880] [10.1016/j.ejmech.2014.07.050]

Source

Source(1):

• Scientific Literature