4'-(6-chloro-2-((3R,3aR,6R,6aR)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yloxy)-1H-benzo[d]imidazol-5-yl)biphenyl-2,6-diol

ID: ALA3957286

Chembl Id: CHEMBL3957286

PubChem CID: 118640135

Max Phase: Preclinical

Molecular Formula: C25H21ClN2O6

Molecular Weight: 480.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cccc(O)c1-c1ccc(-c2cc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1

Standard InChI:  InChI=1S/C25H21ClN2O6/c26-15-9-17-16(27-25(28-17)34-21-11-33-23-20(31)10-32-24(21)23)8-14(15)12-4-6-13(7-5-12)22-18(29)2-1-3-19(22)30/h1-9,20-21,23-24,29-31H,10-11H2,(H,27,28)/t20-,21-,23-,24-/m1/s1

Standard InChI Key:  MMOYHXCYJWHUCI-LUGTWXOSSA-N

Alternative Forms

1. Parent:

   

   ALA3957286

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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

Calculated Properties

Molecular Weight: 480.90

Molecular Weight (Monoisotopic): 480.1088

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 117.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 2.99

CX LogP: 4.19

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: 0.22

References

1. Cameron KO, Kurumbail RG..  (2016)  Recent progress in the identification of adenosine monophosphate-activated protein kinase (AMPK) activators.,  26  (21): [PMID:27727125] [10.1016/j.bmcl.2016.09.065]

Source

Source(1):

• Scientific Literature