ID: ALA406682

Max Phase: Preclinical

Molecular Formula: C19H20N2O4

Molecular Weight: 340.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)c2[nH]c3cc(C)ccc3c2N)cc(OC)c1OC

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

Standard InChI Key:  UGTAEPITBWMZEN-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: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 86.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.17

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