ID: ALA3355899

Max Phase: Preclinical

Molecular Formula: C45H54O22

Molecular Weight: 946.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC)[C@@H]1OC(=O)CC

Standard InChI:  InChI=1S/C45H54O22/c1-8-28(50)61-36-20(7)58-44(42(65-32(54)12-5)40(36)63-30(52)10-3)57-19-27-38(62-29(51)9-2)41(64-31(53)11-4)43(66-33(55)13-6)45(60-27)67-39-35(56)34-25(49)17-22(46)18-26(34)59-37(39)21-14-15-23(47)24(48)16-21/h14-18,20,27,36,38,40-49H,8-13,19H2,1-7H3/t20-,27+,36-,38+,40+,41-,42+,43+,44+,45-/m0/s1

Standard InChI Key:  LTZZHKSZCIKPEB-WYJDXCLYSA-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: 946.90

Molecular Weight (Monoisotopic): 946.3107

AlogP: 4.08

#Rotatable Bonds: 18

Polar Surface Area: 305.85

Molecular Species: ACID

HBA: 22

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.37

CX Basic pKa:

CX LogP: 5.98

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: 1.28

References

1. Baldisserotto A, Vertuani S, Bino A, De Lucia D, Lampronti I, Milani R, Gambari R, Manfredini S..  (2015)  Design, synthesis and biological activity of a novel Rutin analogue with improved lipid soluble properties.,  23  (1): [PMID:25496805] [10.1016/j.bmc.2014.10.023]

Source

Source(1):

• Scientific Literature