ID: ALA4747307

Max Phase: Preclinical

Molecular Formula: C30H25BrCl2N4O7

Molecular Weight: 704.36

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1

Standard InChI:  InChI=1S/C30H25BrCl2N4O7/c1-39-20-7-5-17-22(26(20)40-2)30(38)44-25(17)24-21-16(23(31)28-29(27(21)41-3)43-13-42-28)8-9-36(24)11-14-12-37(35-34-14)15-4-6-18(32)19(33)10-15/h4-7,10,12,24-25H,8-9,11,13H2,1-3H3/t24-,25+/m1/s1

Standard InChI Key:  BOAJGQIITIVEMZ-RPBOFIJWSA-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: 704.36

Molecular Weight (Monoisotopic): 702.0284

AlogP: 6.10

#Rotatable Bonds: 7

Polar Surface Area: 106.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.04

CX Basic pKa: 5.18

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.19

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