ID: ALA3323246

Max Phase: Preclinical

Molecular Formula: C29H29NO8

Molecular Weight: 519.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c3c(c(OC)c4c2OCO4)[C@H]([C@H]2OC(=O)c4c2ccc(OC)c4OC)N(C)CC3)cc1

Standard InChI:  InChI=1S/C29H29NO8/c1-30-13-12-17-20(15-6-8-16(32-2)9-7-15)27-28(37-14-36-27)26(35-5)21(17)23(30)24-18-10-11-19(33-3)25(34-4)22(18)29(31)38-24/h6-11,23-24H,12-14H2,1-5H3/t23-,24+/m1/s1

Standard InChI Key:  JVROIIDKCBXIGB-RPWUZVMVSA-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: 519.55

Molecular Weight (Monoisotopic): 519.1893

AlogP: 4.56

#Rotatable Bonds: 6

Polar Surface Area: 84.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.06

CX Basic pKa: 7.10

CX LogP: 4.07

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: 1.05

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