ID: ALA3323247

Max Phase: Preclinical

Molecular Formula: C32H29NO7

Molecular Weight: 539.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc4ccccc4c3)c3c(c2OC)OCO3)CCN1C

Standard InChI:  InChI=1S/C32H29NO7/c1-33-14-13-20-23(19-10-9-17-7-5-6-8-18(17)15-19)30-31(39-16-38-30)29(37-4)24(20)26(33)27-21-11-12-22(35-2)28(36-3)25(21)32(34)40-27/h5-12,15,26-27H,13-14,16H2,1-4H3/t26-,27+/m1/s1

Standard InChI Key:  UAKMUIIQAAOXBE-SXOMAYOGSA-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: 539.58

Molecular Weight (Monoisotopic): 539.1944

AlogP: 5.70

#Rotatable Bonds: 5

Polar Surface Area: 75.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 7.10

CX LogP: 5.22

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 1.01

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