ID: ALA395785

Max Phase: Preclinical

Molecular Formula: C18H17NO4

Molecular Weight: 311.34

Molecule Type: Small molecule

Representations

Synonyms (1): 5-(3',4',5'-Trimethoxybenzoyl)Indole
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(C(=O)c2ccc3[nH]ccc3c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H17NO4/c1-21-15-9-13(10-16(22-2)18(15)23-3)17(20)12-4-5-14-11(8-12)6-7-19-14/h4-10,19H,1-3H3

Standard InChI Key:  MPXGSKMOQWDKQF-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: 311.34

Molecular Weight (Monoisotopic): 311.1158

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 60.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.08

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]

2. Hu L, Jiang JD, Qu J, Li Y, Jin J, Li ZR, Boykin DW..  (2007)  Novel potent antimitotic heterocyclic ketones: synthesis, antiproliferative activity, and structure-activity relationships.,  17  (13): [PMID:17482458] [10.1016/j.bmcl.2007.04.048]

Source

Source(1):

• Scientific Literature