ID: ALA3323243

Max Phase: Preclinical

Molecular Formula: C29H29NO7

Molecular Weight: 503.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc(C)cc3)c3c(c2OC)OCO3)CCN1C

Standard InChI:  InChI=1S/C29H29NO7/c1-15-6-8-16(9-7-15)20-17-12-13-30(2)23(21(17)26(34-5)28-27(20)35-14-36-28)24-18-10-11-19(32-3)25(33-4)22(18)29(31)37-24/h6-11,23-24H,12-14H2,1-5H3/t23-,24+/m1/s1

Standard InChI Key:  JTHRHOZIDJQLSO-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: 503.55

Molecular Weight (Monoisotopic): 503.1944

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 75.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.06

CX Basic pKa: 7.10

CX LogP: 4.74

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: 1.02

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