ID: ALA2251797

Max Phase: Preclinical

Molecular Formula: C23H24N2O5

Molecular Weight: 408.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2OC)nn1C

Standard InChI:  InChI=1S/C23H24N2O5/c1-25-22(13-20(24-25)18-11-7-8-12-21(18)28-3)30-14-16-9-5-6-10-17(16)19(15-27-2)23(26)29-4/h5-13,15H,14H2,1-4H3/b19-15+

Standard InChI Key:  AYIASXWBSYKUAJ-XDJHFCHBSA-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: 408.45

Molecular Weight (Monoisotopic): 408.1685

AlogP: 3.84

#Rotatable Bonds: 8

Polar Surface Area: 71.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.98

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -0.33

References

1. Zhao PL, Wang L, Zhu XL, Huang X, Zhan CG, Wu JW, Yang GF..  (2010)  Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues.,  132  (1): [PMID:19928849] [10.1021/ja905756c]

2. Li M, Liu CL, Li L, Yang H, Li ZN, Zhang H, Li ZM..  (2010)  Design, synthesis and biological activities of new strobilurin derivatives containing substituted pyrazoles.,  66  (1): [PMID:19760633] [10.1002/ps.1837]

Source

Source(1):

• Scientific Literature