ID: ALA4758024

Max Phase: Preclinical

Molecular Formula: C28H31BrN4O8

Molecular Weight: 631.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1Cc1cn(CC(C)(C)O)nn1

Standard InChI:  InChI=1S/C28H31BrN4O8/c1-28(2,35)12-33-11-14(30-31-33)10-32-9-8-15-18(24(38-5)26-25(20(15)29)39-13-40-26)21(32)22-16-6-7-17(36-3)23(37-4)19(16)27(34)41-22/h6-7,11,21-22,35H,8-10,12-13H2,1-5H3/t21-,22+/m1/s1

Standard InChI Key:  VJOBAVYSFGIVRS-YADHBBJMSA-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: 631.48

Molecular Weight (Monoisotopic): 630.1325

AlogP: 3.58

#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: 13.04

CX Basic pKa: 5.19

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.37

Np Likeness Score: 0.36

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