ID: ALA395786

Max Phase: Preclinical

Molecular Formula: C19H19NO4

Molecular Weight: 325.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2cccc3c2ccn3C)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H19NO4/c1-20-9-8-13-14(6-5-7-15(13)20)18(21)12-10-16(22-2)19(24-4)17(11-12)23-3/h5-11H,1-4H3

Standard InChI Key:  KZBDFGARSWNLSZ-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: 325.36

Molecular Weight (Monoisotopic): 325.1314

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.37

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