ID: ALA5191019

Max Phase: Preclinical

Molecular Formula: C47H50N6O4

Molecular Weight: 762.96

Representations

Canonical SMILES:  Cc1onc(-c2c3ccccc3c(Oc3ccc(-c4ccccc4)cc3)c3ccccc23)c1C(=O)Nc1cc(C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c1

Standard InChI:  InChI=1S/C47H50N6O4/c1-32-42(46(54)48-35-30-41(52(6)31-35)47(55)53(28-14-26-50(2)3)29-15-27-51(4)5)44(49-57-32)43-37-18-10-12-20-39(37)45(40-21-13-11-19-38(40)43)56-36-24-22-34(23-25-36)33-16-8-7-9-17-33/h7-13,16-25,30-31H,14-15,26-29H2,1-6H3,(H,48,54)

Standard InChI Key:  NNCPKTJYSXFHAR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 762.96

Molecular Weight (Monoisotopic): 762.3894

AlogP: 9.35

#Rotatable Bonds: 15

Polar Surface Area: 96.08

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.60

CX LogP: 7.47

CX LogD: 3.68

Aromatic Rings: 7

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.80

References

1. Duncan NS, Campbell MJ, Backos DS, Li C, Rider KC, Stump S, Weaver MJ, Gajewski MP, Beall HD, Reigan P, Natale NR..  (2022)  10-Alkoxy-anthracenyl-isoxazole analogs have sub-micromolar activity against a Glioblastoma multiforme cell line.,  69  [PMID:35792402] [10.1016/j.bmc.2022.116911]

Source

Source(1):

• Scientific Literature