ID: ALA4778340

Max Phase: Preclinical

Molecular Formula: C32H31BrN4O9

Molecular Weight: 695.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-n2cc(CN3CCc4c(Br)c5c(c(OC)c4[C@@H]3[C@H]3OC(=O)c4c3ccc(OC)c4OC)OCO5)nn2)cc1OC

Standard InChI:  InChI=1S/C32H31BrN4O9/c1-39-20-8-6-17(12-22(20)41-3)37-14-16(34-35-37)13-36-11-10-18-23(29(43-5)31-30(25(18)33)44-15-45-31)26(36)27-19-7-9-21(40-2)28(42-4)24(19)32(38)46-27/h6-9,12,14,26-27H,10-11,13,15H2,1-5H3/t26-,27+/m1/s1

Standard InChI Key:  PMYDGHIFFZKQJA-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: 695.52

Molecular Weight (Monoisotopic): 694.1274

AlogP: 4.81

#Rotatable Bonds: 9

Polar Surface Area: 124.86

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.04

CX Basic pKa: 5.18

CX LogP: 4.55

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: 0.01

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