ID: ALA3596409

Max Phase: Preclinical

Molecular Formula: C29H30O8

Molecular Weight: 506.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@H](OC(COc2ccc3ccccc3c2)COc2ccc3ccccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C29H30O8/c30-15-25-26(31)27(32)28(33)29(37-25)36-24(16-34-22-11-9-18-5-1-3-7-20(18)13-22)17-35-23-12-10-19-6-2-4-8-21(19)14-23/h1-14,24-33H,15-17H2/t25-,26-,27+,28+,29+/m1/s1

Standard InChI Key:  RCZAKMGKDSJMNU-PNHLWVRCSA-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: 506.55

Molecular Weight (Monoisotopic): 506.1941

AlogP: 2.64

#Rotatable Bonds: 9

Polar Surface Area: 117.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 0.75

References

1. Tomasic T, Rabbani S, Gobec M, Rascan IM, Podlipnik C, Ernst B, Anderluh M.  (2014)  Branched -d-mannopyranosides: a new class of potent FimH antagonists,  5  (8): [10.1039/C4MD00093E]

Source

Source(1):

• Scientific Literature