ID: ALA2402030

Max Phase: Preclinical

Molecular Formula: C18H17NO7

Molecular Weight: 359.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)oc(=O)n2C(=O)c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C18H17NO7/c1-22-11-5-6-12-13(9-11)26-18(21)19(12)17(20)10-7-14(23-2)16(25-4)15(8-10)24-3/h5-9H,1-4H3

Standard InChI Key:  NBQXCCPYUICTRA-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: 359.33

Molecular Weight (Monoisotopic): 359.1005

AlogP: 2.32

#Rotatable Bonds: 5

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.48

References

1. Sun Y, Pandit B, Chettiar SN, Etter JP, Lewis A, Johnsamuel J, Li PK..  (2013)  Design, synthesis and biological studies of novel tubulin inhibitors.,  23  (15): [PMID:23790539] [10.1016/j.bmcl.2013.04.078]

Source

Source(1):

• Scientific Literature