ID: ALA270309

Max Phase: Preclinical

Molecular Formula: C19H20N2O4

Molecular Weight: 340.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2c(N)c3ccccc3n2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H20N2O4/c1-21-13-8-6-5-7-12(13)16(20)17(21)18(22)11-9-14(23-2)19(25-4)15(10-11)24-3/h5-10H,20H2,1-4H3

Standard InChI Key:  AXKMPZBWJTYWTR-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: 340.38

Molecular Weight (Monoisotopic): 340.1423

AlogP: 3.02

#Rotatable Bonds: 5

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.25

References

1. Romagnoli R, Baraldi PG, Sarkar T, Carrion MD, Cara CL, Cruz-Lopez O, Preti D, Tabrizi MA, Tolomeo M, Grimaudo S, Di Cristina A, Zonta N, Balzarini J, Brancale A, Hsieh HP, Hamel E..  (2008)  Synthesis and biological evaluation of 1-methyl-2-(3',4',5'-trimethoxybenzoyl)-3-aminoindoles as a new class of antimitotic agents and tubulin inhibitors.,  51  (5): [PMID:18260616] [10.1021/jm7011547]

Source

Source(1):

• Scientific Literature