ID: ALA4285497

Max Phase: Preclinical

Molecular Formula: C22H26O10

Molecular Weight: 450.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C[C@@]1(C)O[C@H]21

Standard InChI:  InChI=1S/C22H26O10/c1-9-13-15(30-20(26)22(5)10(2)31-22)14(28-11(3)23)12(19(25)27-6)7-8-21(4)17(32-21)16(13)29-18(9)24/h7,10,13-17H,1,8H2,2-6H3/b12-7+/t10-,13-,14+,15+,16+,17-,21-,22-/m1/s1

Standard InChI Key:  MSMKPBLXBIUDRN-QREMSCSFSA-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: 450.44

Molecular Weight (Monoisotopic): 450.1526

AlogP: 0.77

#Rotatable Bonds: 4

Polar Surface Area: 130.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: 2.97

References

1. Chibli LA, Schmidt TJ, Nonato MC, Calil FA, Da Costa FB..  (2018)  Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase.,  157  [PMID:30145372] [10.1016/j.ejmech.2018.08.033]

Source

Source(1):

• Scientific Literature