ID: ALA2251340

Max Phase: Preclinical

Molecular Formula: C22H24N8O3S2

Molecular Weight: 512.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)n1N

Standard InChI:  InChI=1S/C22H24N8O3S2/c1-13-9-14(2)30-20(24-13)25-21(28-30)34-12-18-26-27-22(29(18)23)35-11-15-7-5-6-8-16(15)17(10-32-3)19(31)33-4/h5-10H,11-12,23H2,1-4H3/b17-10+

Standard InChI Key:  JFYRROBSYILYSD-LICLKQGHSA-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: 512.62

Molecular Weight (Monoisotopic): 512.1413

AlogP: 2.79

#Rotatable Bonds: 9

Polar Surface Area: 135.34

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: -1.88

References

1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF..  (2007)  Design, synthesis, and fungicidal activities of new strobilurin derivatives.,  55  (8): [PMID:17371044] [10.1021/jf0632987]

Source

Source(1):

• Scientific Literature