ID: ALA230747

Max Phase: Preclinical

Molecular Formula: C19H19NO5

Molecular Weight: 341.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2ccc3c(ccn3CO)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H19NO5/c1-23-16-9-14(10-17(24-2)19(16)25-3)18(22)13-4-5-15-12(8-13)6-7-20(15)11-21/h4-10,21H,11H2,1-3H3

Standard InChI Key:  JCUPYSFBQFBJJE-UHFFFAOYSA-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: 341.36

Molecular Weight (Monoisotopic): 341.1263

AlogP: 2.85

#Rotatable Bonds: 6

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.91

CX Basic pKa:

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.27

References

1. Liou JP, Wu CY, Hsieh HP, Chang CY, Chen CM, Kuo CC, Chang JY..  (2007)  4- and 5-aroylindoles as novel classes of potent antitubulin agents.,  50  (18): [PMID:17685504] [10.1021/jm070557q]

Source

Source(1):

• Scientific Literature