ID: ALA4792014

Max Phase: Preclinical

Molecular Formula: C28H32N4O8

Molecular Weight: 552.58

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H32N4O8/c1-28(2,34)13-32-12-16(29-30-32)11-31-9-8-15-10-19-25(39-14-38-19)26(37-5)20(15)22(31)23-17-6-7-18(35-3)24(36-4)21(17)27(33)40-23/h6-7,10,12,22-23,34H,8-9,11,13-14H2,1-5H3/t22-,23+/m1/s1

Standard InChI Key:  BZHQJQOIPBUBMT-PKTZIBPZSA-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: 552.58

Molecular Weight (Monoisotopic): 552.2220

AlogP: 2.81

#Rotatable Bonds: 8

Polar Surface Area: 126.63

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 5.26

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: 0.39

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