N-(2-(2-(2-(2-(2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yloxy)acetamido)ethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA2063416

Chembl Id: CHEMBL2063416

PubChem CID: 70692851

Max Phase: Preclinical

Molecular Formula: C33H40N4O12S

Molecular Weight: 716.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1

Standard InChI:  InChI=1S/C33H40N4O12S/c38-21-6-5-18(13-22(21)39)32-31(44)30(43)28-23(40)14-19(15-24(28)49-32)48-16-27(42)35-8-10-47-12-11-46-9-7-34-26(41)4-2-1-3-25-29-20(17-50-25)36-33(45)37-29/h5-6,13-15,20,25,29,38-40,44H,1-4,7-12,16-17H2,(H,34,41)(H,35,42)(H2,36,37,45)/t20-,25-,29-/m0/s1

Standard InChI Key:  RDBGOPDIMUUTST-POWSXZFQSA-N

Alternative Forms

1. Parent:

   

   ALA2063416

   5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]pentanamide

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: 716.77

Molecular Weight (Monoisotopic): 716.2363

AlogP: 1.65

#Rotatable Bonds: 18

Polar Surface Area: 238.15

Molecular Species: NEUTRAL

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.11

CX Basic pKa: ┄

CX LogP: 0.67

CX LogD: 0.18

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 0.09

References

1. Wang RE, Hunt CR, Chen J, Taylor JS..  (2011)  Biotinylated quercetin as an intrinsic photoaffinity proteomics probe for the identification of quercetin target proteins.,  19  (16): [PMID:21798748] [10.1016/j.bmc.2011.07.005]

Source

Source(1):

• Scientific Literature