ID: ALA4751205

Max Phase: Preclinical

Molecular Formula: C31H30N4O7

Molecular Weight: 570.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1Cc1cn(Cc2ccccc2)nn1

Standard InChI:  InChI=1S/C31H30N4O7/c1-37-22-10-9-21-25(28(22)38-2)31(36)42-27(21)26-24-19(13-23-29(30(24)39-3)41-17-40-23)11-12-34(26)15-20-16-35(33-32-20)14-18-7-5-4-6-8-18/h4-10,13,16,26-27H,11-12,14-15,17H2,1-3H3/t26-,27+/m1/s1

Standard InChI Key:  CRVHJDMAGCMFBQ-SXOMAYOGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 570.60

Molecular Weight (Monoisotopic): 570.2114

AlogP: 4.09

#Rotatable Bonds: 8

Polar Surface Area: 106.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 5.27

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: 0.10

References

1. Nemati F,Salehi P,Bararjanian M,Hadian N,Mohebbi M,Lauro G,Ruggiero D,Terracciano S,Bifulco G,Bruno I.  (2020)  Discovery of noscapine derivatives as potential β-tubulin inhibitors.,  30  (20.0): [PMID:32784088] [10.1016/j.bmcl.2020.127489]

Source

Source(1):

• Scientific Literature