ID: ALA4277014

Max Phase: Preclinical

Molecular Formula: C23H26N4O3

Molecular Weight: 406.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccc(N)cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C23H26N4O3/c1-14-18-10-5-15(4-3-11-23(2)21(30-23)20(18)29-22(14)28)12-27-13-19(25-26-27)16-6-8-17(24)9-7-16/h4,6-9,13,18,20-21H,1,3,5,10-12,24H2,2H3/b15-4+/t18-,20-,21-,23+/m0/s1

Standard InChI Key:  WJRKWIHULFPPQS-UVHRBFQASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 406.49

Molecular Weight (Monoisotopic): 406.2005

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 95.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.15

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: 1.28

References

1. Janganati V, Ponder J, Balasubramaniam M, Bhat-Nakshatri P, Bar EE, Nakshatri H, Jordan CT, Crooks PA..  (2018)  MMB triazole analogs are potent NF-κB inhibitors and anti-cancer agents against both hematological and solid tumor cells.,  157  [PMID:30121494] [10.1016/j.ejmech.2018.08.010]

Source

Source(1):

• Scientific Literature